(3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane

C33H59NS — CID 170967373

IUPAC(3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane
SMILESC=CC1SC(=C)C(CC)=C(C)/C1=C/CCC.CC.CC.CC.CCC.Cc1cc2c([nH]1)=CCCC=2
InChIInChI=1S/C15H22S.C9H11N.C3H8.3C2H6/c1-6-9-10-14-11(4)13(7-2)12(5)16-15(14)8-3;1-7-6-8-4-2-3-5-9(8)10-7;1-3-2;3*1-2/h8,10,15H,3,5-7,9H2,1-2,4H3;4-6,10H,2-3H2,1H3;3H2,1-2H3;3*1-2H3/b14-10-;;;;;
InChIKeyOVFBJAKXCSJFFY-WWHFJBIKSA-N
MW501.91 g/mol
LogP10.43
Rot. Bonds4

About (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane

(3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane (PubChem CID 170967373) has the molecular formula C33H59NS and a molecular weight of 501.91 g/mol. Its IUPAC name is (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane.

Molecular Properties

Compound Name(3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane
PubChem CID170967373
Molecular FormulaC33H59NS
Molecular Weight501.91 g/mol
Exact Mass501.44
IUPAC Name(3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane
SMILESC=CC1SC(=C)C(CC)=C(C)/C1=C/CCC.CC.CC.CC.CCC.Cc1cc2c([nH]1)=CCCC=2
InChIInChI=1S/C15H22S.C9H11N.C3H8.3C2H6/c1-6-9-10-14-11(4)13(7-2)12(5)16-15(14)8-3;1-7-6-8-4-2-3-5-9(8)10-7;1-3-2;3*1-2/h8,10,15H,3,5-7,9H2,1-2,4H3;4-6,10H,2-3H2,1H3;3H2,1-2H3;3*1-2H3/b14-10-;;;;;
InChIKeyOVFBJAKXCSJFFY-WWHFJBIKSA-N
XLogP10.43
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane?
The IUPAC name of (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane (CID 170967373) is (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane.
What is the SMILES notation for (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane?
The canonical SMILES for (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane is C=CC1SC(=C)C(CC)=C(C)/C1=C/CCC.CC.CC.CC.CCC.Cc1cc2c([nH]1)=CCCC=2.
What is the InChIKey of (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane?
The InChIKey is OVFBJAKXCSJFFY-WWHFJBIKSA-N. The full InChI is InChI=1S/C15H22S.C9H11N.C3H8.3C2H6/c1-6-9-10-14-11(4)13(7-2)12(5)16-15(14)8-3;1-7-6-8-4-2-3-5-9(8)10-7;1-3-2;3*1-2/h8,10,15H,3,5-7,9H2,1-2,4H3;4-6,10H,2-3H2,1H3;3H2,1-2H3;3*1-2H3/b14-10-;;;;;.
What are the key properties of (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane?
(3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane has a molecular weight of 501.91 g/mol, XLogP of 10.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane is sourced from PubChem (CID 170967373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).