3-benzylsulfanyl-2-methylpropan-1-ol

C11H16OS — CID 22891658

IUPAC3-benzylsulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSCc1ccccc1
InChIInChI=1S/C11H16OS/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyKMFZGSTXBRPYKL-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.55
Rot. Bonds5

About 3-benzylsulfanyl-2-methylpropan-1-ol

3-benzylsulfanyl-2-methylpropan-1-ol (PubChem CID 22891658) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-benzylsulfanyl-2-methylpropan-1-ol
PubChem CID22891658
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name3-benzylsulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSCc1ccccc1
InChIInChI=1S/C11H16OS/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyKMFZGSTXBRPYKL-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-benzylsulfanyl-2-methylpropan-1-ol (CID 22891658) is 3-benzylsulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-benzylsulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-benzylsulfanyl-2-methylpropan-1-ol is CC(CO)CSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-2-methylpropan-1-ol?
The InChIKey is KMFZGSTXBRPYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 3-benzylsulfanyl-2-methylpropan-1-ol?
3-benzylsulfanyl-2-methylpropan-1-ol has a molecular weight of 196.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 22891658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).