(2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol

C15H21FO2S — CID 10493325

IUPAC(2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
SMILESCC(C)=CC[C@H]([C@@H](O)CF)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H21FO2S/c1-11(2)4-9-15(14(17)10-16)19(18)13-7-5-12(3)6-8-13/h4-8,14-15,17H,9-10H2,1-3H3/t14-,15+,19-/m0/s1
InChIKeyPGSYBCKCLQKHDW-KHYOSLBOSA-N
MW284.40 g/mol
LogP3.16
Rot. Bonds6

About (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol

(2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol (PubChem CID 10493325) has the molecular formula C15H21FO2S and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
PubChem CID10493325
Molecular FormulaC15H21FO2S
Molecular Weight284.40 g/mol
Exact Mass284.12
IUPAC Name(2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
SMILESCC(C)=CC[C@H]([C@@H](O)CF)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H21FO2S/c1-11(2)4-9-15(14(17)10-16)19(18)13-7-5-12(3)6-8-13/h4-8,14-15,17H,9-10H2,1-3H3/t14-,15+,19-/m0/s1
InChIKeyPGSYBCKCLQKHDW-KHYOSLBOSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
The IUPAC name of (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol (CID 10493325) is (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol.
What is the SMILES notation for (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
The canonical SMILES for (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol is CC(C)=CC[C@H]([C@@H](O)CF)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
The InChIKey is PGSYBCKCLQKHDW-KHYOSLBOSA-N. The full InChI is InChI=1S/C15H21FO2S/c1-11(2)4-9-15(14(17)10-16)19(18)13-7-5-12(3)6-8-13/h4-8,14-15,17H,9-10H2,1-3H3/t14-,15+,19-/m0/s1.
What are the key properties of (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
(2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol has a molecular weight of 284.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol is sourced from PubChem (CID 10493325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).