2-phenylsulfanylbutane-1,2,3-triol

C10H14O3S — CID 57006193

IUPAC2-phenylsulfanylbutane-1,2,3-triol
SMILESCC(O)C(O)(CO)Sc1ccccc1
InChIInChI=1S/C10H14O3S/c1-8(12)10(13,7-11)14-9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3
InChIKeyWEFFWZDBSCKYMD-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.84
Rot. Bonds4

About 2-phenylsulfanylbutane-1,2,3-triol

2-phenylsulfanylbutane-1,2,3-triol (PubChem CID 57006193) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-phenylsulfanylbutane-1,2,3-triol.

Molecular Properties

Compound Name2-phenylsulfanylbutane-1,2,3-triol
PubChem CID57006193
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name2-phenylsulfanylbutane-1,2,3-triol
SMILESCC(O)C(O)(CO)Sc1ccccc1
InChIInChI=1S/C10H14O3S/c1-8(12)10(13,7-11)14-9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3
InChIKeyWEFFWZDBSCKYMD-UHFFFAOYSA-N
XLogP0.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-phenylsulfanylhexane-1,5-diol
CID 134894677
3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol
CID 88758824
[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
CID 22765410
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
CID 14120606
3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol
CID 157380093
2,2-diphenylpentane-1,4-diol
CID 135025733
7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol
CID 13452343
2-(2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 116852360
(E)-4-methyl-5-methylsulfanyl-2-phenylpent-4-en-2-ol
CID 5363668
[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid
CID 165045805
(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylbutane-1,2,3-triol?
The IUPAC name of 2-phenylsulfanylbutane-1,2,3-triol (CID 57006193) is 2-phenylsulfanylbutane-1,2,3-triol.
What is the SMILES notation for 2-phenylsulfanylbutane-1,2,3-triol?
The canonical SMILES for 2-phenylsulfanylbutane-1,2,3-triol is CC(O)C(O)(CO)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylbutane-1,2,3-triol?
The InChIKey is WEFFWZDBSCKYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-8(12)10(13,7-11)14-9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3.
What are the key properties of 2-phenylsulfanylbutane-1,2,3-triol?
2-phenylsulfanylbutane-1,2,3-triol has a molecular weight of 214.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylbutane-1,2,3-triol is sourced from PubChem (CID 57006193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).