1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol

C17H22OS — CID 13171782

IUPAC1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol
SMILESCC(C)=C=C(Sc1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C17H22OS/c1-14(2)13-16(17(18)11-7-4-8-12-17)19-15-9-5-3-6-10-15/h3,5-6,9-10,18H,4,7-8,11-12H2,1-2H3
InChIKeyJUNZYADCRDBFAC-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.92
Rot. Bonds3

About 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol

1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol (PubChem CID 13171782) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol
PubChem CID13171782
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol
SMILESCC(C)=C=C(Sc1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C17H22OS/c1-14(2)13-16(17(18)11-7-4-8-12-17)19-15-9-5-3-6-10-15/h3,5-6,9-10,18H,4,7-8,11-12H2,1-2H3
InChIKeyJUNZYADCRDBFAC-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol?
The IUPAC name of 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol (CID 13171782) is 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol.
What is the SMILES notation for 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol?
The canonical SMILES for 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol is CC(C)=C=C(Sc1ccccc1)C1(O)CCCCC1.
What is the InChIKey of 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol?
The InChIKey is JUNZYADCRDBFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-14(2)13-16(17(18)11-7-4-8-12-17)19-15-9-5-3-6-10-15/h3,5-6,9-10,18H,4,7-8,11-12H2,1-2H3.
What are the key properties of 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol?
1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-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 1-(3-methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclohexan-1-ol is sourced from PubChem (CID 13171782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).