(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane

C68H95F4NO8S4 — CID 157169235

IUPAC(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
SMILESC.C.C.C.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C)CC1.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C2CC2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(C2CC2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)O)C=C(C2CC2)CC1.S.S.S.S
InChIInChI=1S/C17H19FO2.C16H18FNO2.C16H17FO2.C15H17FO2.4CH4.4H2S/c1-11-14(4-3-5-15(11)18)17(16(19)20-2)9-8-13(10-17)12-6-7-12;1-10-13(3-2-4-14(10)17)16(15(19)18-20)8-7-12(9-16)11-5-6-11;1-10-13(3-2-4-14(10)17)16(15(18)19)8-7-12(9-16)11-5-6-11;1-10-7-8-15(9-10,14(17)18-3)12-5-4-6-13(16)11(12)2;;;;;;;;/h3-5,10,12H,6-9H2,1-2H3;2-4,9,11,20H,5-8H2,1H3,(H,18,19);2-4,9,11H,5-8H2,1H3,(H,18,19);4-6,9H,7-8H2,1-3H3;4*1H4;4*1H2/t17-;2*16-;15-;;;;;;;;/m0000......../s1
InChIKeyANGMPJIUQQJFEW-SWPNURQOSA-N
MW1258.77 g/mol
LogP16.55
Rot. Bonds11

About (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane

(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane (PubChem CID 157169235) has the molecular formula C68H95F4NO8S4 and a molecular weight of 1258.77 g/mol. Its IUPAC name is (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane.

Molecular Properties

Compound Name(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
PubChem CID157169235
Molecular FormulaC68H95F4NO8S4
Molecular Weight1258.77 g/mol
Exact Mass1257.59
IUPAC Name(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
SMILESC.C.C.C.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C)CC1.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C2CC2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(C2CC2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)O)C=C(C2CC2)CC1.S.S.S.S
InChIInChI=1S/C17H19FO2.C16H18FNO2.C16H17FO2.C15H17FO2.4CH4.4H2S/c1-11-14(4-3-5-15(11)18)17(16(19)20-2)9-8-13(10-17)12-6-7-12;1-10-13(3-2-4-14(10)17)16(15(19)18-20)8-7-12(9-16)11-5-6-11;1-10-13(3-2-4-14(10)17)16(15(18)19)8-7-12(9-16)11-5-6-11;1-10-7-8-15(9-10,14(17)18-3)12-5-4-6-13(16)11(12)2;;;;;;;;/h3-5,10,12H,6-9H2,1-2H3;2-4,9,11,20H,5-8H2,1H3,(H,18,19);2-4,9,11H,5-8H2,1H3,(H,18,19);4-6,9H,7-8H2,1-3H3;4*1H4;4*1H2/t17-;2*16-;15-;;;;;;;;/m0000......../s1
InChIKeyANGMPJIUQQJFEW-SWPNURQOSA-N
XLogP16.55
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.77
LogP ≤ 516.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
The IUPAC name of (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane (CID 157169235) is (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane.
What is the SMILES notation for (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
The canonical SMILES for (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane is C.C.C.C.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C)CC1.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C2CC2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(C2CC2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)O)C=C(C2CC2)CC1.S.S.S.S.
What is the InChIKey of (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
The InChIKey is ANGMPJIUQQJFEW-SWPNURQOSA-N. The full InChI is InChI=1S/C17H19FO2.C16H18FNO2.C16H17FO2.C15H17FO2.4CH4.4H2S/c1-11-14(4-3-5-15(11)18)17(16(19)20-2)9-8-13(10-17)12-6-7-12;1-10-13(3-2-4-14(10)17)16(15(19)18-20)8-7-12(9-16)11-5-6-11;1-10-13(3-2-4-14(10)17)16(15(18)19)8-7-12(9-16)11-5-6-11;1-10-7-8-15(9-10,14(17)18-3)12-5-4-6-13(16)11(12)2;;;;;;;;/h3-5,10,12H,6-9H2,1-2H3;2-4,9,11,20H,5-8H2,1H3,(H,18,19);2-4,9,11H,5-8H2,1H3,(H,18,19);4-6,9H,7-8H2,1-3H3;4*1H4;4*1H2/t17-;2*16-;15-;;;;;;;;/m0000......../s1.
What are the key properties of (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane has a molecular weight of 1258.77 g/mol, XLogP of 16.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane is sourced from PubChem (CID 157169235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).