cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol

C13H18OS — CID 10353521

IUPACcis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol
SMILESC[C@]1(O)CCCC[C@@H]1Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-13(14)10-6-5-9-12(13)15-11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyGREVWVDVWMTKIA-STQMWFEESA-N
MW222.35 g/mol
LogP3.47
Rot. Bonds2

About cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol

cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol (PubChem CID 10353521) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol
PubChem CID10353521
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Namecis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol
SMILESC[C@]1(O)CCCC[C@@H]1Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-13(14)10-6-5-9-12(13)15-11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyGREVWVDVWMTKIA-STQMWFEESA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol (CID 10353521) is cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol is C[C@]1(O)CCCC[C@@H]1Sc1ccccc1.
What is the InChIKey of cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol?
The InChIKey is GREVWVDVWMTKIA-STQMWFEESA-N. The full InChI is InChI=1S/C13H18OS/c1-13(14)10-6-5-9-12(13)15-11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol?
cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol is sourced from PubChem (CID 10353521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).