2-phenylsulfanylbutane-1,4-diol

C10H14O2S — CID 13443280

IUPAC2-phenylsulfanylbutane-1,4-diol
SMILESOCCC(CO)Sc1ccccc1
InChIInChI=1S/C10H14O2S/c11-7-6-10(8-12)13-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyPHRYYCNCCSEDRV-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.52
Rot. Bonds5

About 2-phenylsulfanylbutane-1,4-diol

2-phenylsulfanylbutane-1,4-diol (PubChem CID 13443280) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-phenylsulfanylbutane-1,4-diol.

Molecular Properties

Compound Name2-phenylsulfanylbutane-1,4-diol
PubChem CID13443280
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-phenylsulfanylbutane-1,4-diol
SMILESOCCC(CO)Sc1ccccc1
InChIInChI=1S/C10H14O2S/c11-7-6-10(8-12)13-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyPHRYYCNCCSEDRV-UHFFFAOYSA-N
XLogP1.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylbutane-1,4-diol?
The IUPAC name of 2-phenylsulfanylbutane-1,4-diol (CID 13443280) is 2-phenylsulfanylbutane-1,4-diol.
What is the SMILES notation for 2-phenylsulfanylbutane-1,4-diol?
The canonical SMILES for 2-phenylsulfanylbutane-1,4-diol is OCCC(CO)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylbutane-1,4-diol?
The InChIKey is PHRYYCNCCSEDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c11-7-6-10(8-12)13-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2.
What are the key properties of 2-phenylsulfanylbutane-1,4-diol?
2-phenylsulfanylbutane-1,4-diol has a molecular weight of 198.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylbutane-1,4-diol is sourced from PubChem (CID 13443280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).