3-methyl-1-phenylsulfanylbutan-2-ol

C11H16OS — CID 12562878

IUPAC3-methyl-1-phenylsulfanylbutan-2-ol
SMILESCC(C)C(O)CSc1ccccc1
InChIInChI=1S/C11H16OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
InChIKeyJYKAAQDFSNKNJE-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.80
Rot. Bonds4

About 3-methyl-1-phenylsulfanylbutan-2-ol

3-methyl-1-phenylsulfanylbutan-2-ol (PubChem CID 12562878) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 3-methyl-1-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name3-methyl-1-phenylsulfanylbutan-2-ol
PubChem CID12562878
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name3-methyl-1-phenylsulfanylbutan-2-ol
SMILESCC(C)C(O)CSc1ccccc1
InChIInChI=1S/C11H16OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
InChIKeyJYKAAQDFSNKNJE-UHFFFAOYSA-N
XLogP2.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylsulfanylbutan-2-ol?
The IUPAC name of 3-methyl-1-phenylsulfanylbutan-2-ol (CID 12562878) is 3-methyl-1-phenylsulfanylbutan-2-ol.
What is the SMILES notation for 3-methyl-1-phenylsulfanylbutan-2-ol?
The canonical SMILES for 3-methyl-1-phenylsulfanylbutan-2-ol is CC(C)C(O)CSc1ccccc1.
What is the InChIKey of 3-methyl-1-phenylsulfanylbutan-2-ol?
The InChIKey is JYKAAQDFSNKNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3.
What are the key properties of 3-methyl-1-phenylsulfanylbutan-2-ol?
3-methyl-1-phenylsulfanylbutan-2-ol has a molecular weight of 196.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 12562878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).