1-benzylsulfanylpropan-2-ol

C10H14OS — CID 13204331

IUPAC1-benzylsulfanylpropan-2-ol
SMILESCC(O)CSCc1ccccc1
InChIInChI=1S/C10H14OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyPVGVBUONUDMBNQ-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.30
Rot. Bonds4

About 1-benzylsulfanylpropan-2-ol

1-benzylsulfanylpropan-2-ol (PubChem CID 13204331) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-benzylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-benzylsulfanylpropan-2-ol
PubChem CID13204331
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-benzylsulfanylpropan-2-ol
SMILESCC(O)CSCc1ccccc1
InChIInChI=1S/C10H14OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyPVGVBUONUDMBNQ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylpropan-2-ol?
The IUPAC name of 1-benzylsulfanylpropan-2-ol (CID 13204331) is 1-benzylsulfanylpropan-2-ol.
What is the SMILES notation for 1-benzylsulfanylpropan-2-ol?
The canonical SMILES for 1-benzylsulfanylpropan-2-ol is CC(O)CSCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylpropan-2-ol?
The InChIKey is PVGVBUONUDMBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 1-benzylsulfanylpropan-2-ol?
1-benzylsulfanylpropan-2-ol has a molecular weight of 182.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylpropan-2-ol is sourced from PubChem (CID 13204331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).