(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol

C17H24OS — CID 101265602

IUPAC(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(Sc1ccccc1)[C@H](C)[C@@H](O)C1CCCCC1
InChIInChI=1S/C17H24OS/c1-13(17(18)15-9-5-3-6-10-15)14(2)19-16-11-7-4-8-12-16/h4,7-8,11-13,15,17-18H,2-3,5-6,9-10H2,1H3/t13-,17+/m0/s1
InChIKeyXPGLIEVBWRRJSB-SUMWQHHRSA-N
MW276.44 g/mol
LogP4.87
Rot. Bonds5

About (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol

(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol (PubChem CID 101265602) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol
PubChem CID101265602
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(Sc1ccccc1)[C@H](C)[C@@H](O)C1CCCCC1
InChIInChI=1S/C17H24OS/c1-13(17(18)15-9-5-3-6-10-15)14(2)19-16-11-7-4-8-12-16/h4,7-8,11-13,15,17-18H,2-3,5-6,9-10H2,1H3/t13-,17+/m0/s1
InChIKeyXPGLIEVBWRRJSB-SUMWQHHRSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 134997515
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163
(1E,3R,4R)-4-methyl-1-phenyl-5-phenylsulfanylhexa-1,5-dien-3-ol
CID 101265605
(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
CID 101021002
(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
CID 11459971
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
N-(1-cyclohexylethyl)-2-phenylprop-2-en-1-amine
CID 113288150
(1R)-1-cycloheptyl-N-(2-phenylsulfanylethyl)ethanamine
CID 81392929
cyclohexyl-(1-phenylsulfanylcyclopropyl)methanol
CID 15937221
1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
CID 134942948
(R)-cycloheptyl(phenyl)methanol
CID 94502427
benzene;propan-2-ylcyclohexane
CID 163364158

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
The IUPAC name of (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol (CID 101265602) is (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol.
What is the SMILES notation for (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
The canonical SMILES for (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol is C=C(Sc1ccccc1)[C@H](C)[C@@H](O)C1CCCCC1.
What is the InChIKey of (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
The InChIKey is XPGLIEVBWRRJSB-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H24OS/c1-13(17(18)15-9-5-3-6-10-15)14(2)19-16-11-7-4-8-12-16/h4,7-8,11-13,15,17-18H,2-3,5-6,9-10H2,1H3/t13-,17+/m0/s1.
What are the key properties of (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol has a molecular weight of 276.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 101265602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).