2-methylsulfanyl-1-phenylethanol

C9H12OS — CID 3014579

IUPAC2-methylsulfanyl-1-phenylethanol
SMILESCSCC(O)c1ccccc1
InChIInChI=1S/C9H12OS/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKeyIBAHCMMJUMZGSF-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.08
Rot. Bonds3

About 2-methylsulfanyl-1-phenylethanol

2-methylsulfanyl-1-phenylethanol (PubChem CID 3014579) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-methylsulfanyl-1-phenylethanol.

Molecular Properties

Compound Name2-methylsulfanyl-1-phenylethanol
PubChem CID3014579
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-methylsulfanyl-1-phenylethanol
SMILESCSCC(O)c1ccccc1
InChIInChI=1S/C9H12OS/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKeyIBAHCMMJUMZGSF-UHFFFAOYSA-N
XLogP2.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-phenylethanol?
The IUPAC name of 2-methylsulfanyl-1-phenylethanol (CID 3014579) is 2-methylsulfanyl-1-phenylethanol.
What is the SMILES notation for 2-methylsulfanyl-1-phenylethanol?
The canonical SMILES for 2-methylsulfanyl-1-phenylethanol is CSCC(O)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-1-phenylethanol?
The InChIKey is IBAHCMMJUMZGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3.
What are the key properties of 2-methylsulfanyl-1-phenylethanol?
2-methylsulfanyl-1-phenylethanol has a molecular weight of 168.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-phenylethanol is sourced from PubChem (CID 3014579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).