4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol

C17H22OS — CID 13171784

IUPAC4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol
SMILESCC(C)(O)C(=C=C1CCCCC1)Sc1ccccc1
InChIInChI=1S/C17H22OS/c1-17(2,18)16(13-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3
InChIKeyBSWRUCHDFLCLJK-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.92
Rot. Bonds3

About 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol

4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol (PubChem CID 13171784) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol
PubChem CID13171784
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol
SMILESCC(C)(O)C(=C=C1CCCCC1)Sc1ccccc1
InChIInChI=1S/C17H22OS/c1-17(2,18)16(13-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3
InChIKeyBSWRUCHDFLCLJK-UHFFFAOYSA-N
XLogP4.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
2-Methyl-4-phenylsulfanylbut-3-yn-2-ol
CID 12714711
1-Fluoro-2-methyl-4-[methyl(diphenyl)-lambda4-sulfanyl]but-3-yn-2-ol
CID 129107045
2-Methyl-1-phenylsulfanylbut-3-en-2-ol
CID 12697567
(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dien-1-ol
CID 68259562
(Z)-2-methyl-4-phenylselanyl-3-phenylsulfanylbut-3-en-2-ol
CID 132507899
(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol
CID 11086581

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol?
The IUPAC name of 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol (CID 13171784) is 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol.
What is the SMILES notation for 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol?
The canonical SMILES for 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol is CC(C)(O)C(=C=C1CCCCC1)Sc1ccccc1.
What is the InChIKey of 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol?
The InChIKey is BSWRUCHDFLCLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-17(2,18)16(13-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3.
What are the key properties of 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol?
4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol has a molecular weight of 274.43 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 13171784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).