1-phenylsulfanylbutan-2-ol

C10H14OS — CID 580222

IUPAC1-phenylsulfanylbutan-2-ol
SMILESCCC(O)CSc1ccccc1
InChIInChI=1S/C10H14OS/c1-2-9(11)8-12-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyKGDLDWVKFUCUME-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.55
Rot. Bonds4

About 1-phenylsulfanylbutan-2-ol

1-phenylsulfanylbutan-2-ol (PubChem CID 580222) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanylbutan-2-ol
PubChem CID580222
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-phenylsulfanylbutan-2-ol
SMILESCCC(O)CSc1ccccc1
InChIInChI=1S/C10H14OS/c1-2-9(11)8-12-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyKGDLDWVKFUCUME-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylbutan-2-ol?
The IUPAC name of 1-phenylsulfanylbutan-2-ol (CID 580222) is 1-phenylsulfanylbutan-2-ol.
What is the SMILES notation for 1-phenylsulfanylbutan-2-ol?
The canonical SMILES for 1-phenylsulfanylbutan-2-ol is CCC(O)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanylbutan-2-ol?
The InChIKey is KGDLDWVKFUCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-2-9(11)8-12-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3.
What are the key properties of 1-phenylsulfanylbutan-2-ol?
1-phenylsulfanylbutan-2-ol has a molecular weight of 182.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 580222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).