1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol

C12H18O2S — CID 66128083

IUPAC1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol
SMILESCC(O)(CSCCCO)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-12(14,10-15-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyDYNXIKDVNAVIHL-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.01
Rot. Bonds6

About 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol

1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol (PubChem CID 66128083) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol
PubChem CID66128083
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol
SMILESCC(O)(CSCCCO)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-12(14,10-15-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyDYNXIKDVNAVIHL-UHFFFAOYSA-N
XLogP2.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-phenylheptane-1,6-diol
CID 11310303
(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid
CID 66126398
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
CID 114171865
3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol
CID 64819019
1-(4-fluorophenyl)sulfanyl-2-phenylpropan-2-ol
CID 55068428
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
3,4-dimethyl-3,4-diphenylhexane-1,6-diol
CID 102025625
1-amino-2-phenylpropan-2-ol;hydrochloride
CID 17039439
(Z)-3-methyl-5-phenylhex-2-ene-1,5-diol
CID 10856650

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol?
The IUPAC name of 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol (CID 66128083) is 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol?
The canonical SMILES for 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol is CC(O)(CSCCCO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol?
The InChIKey is DYNXIKDVNAVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-12(14,10-15-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7,13-14H,5,8-10H2,1H3.
What are the key properties of 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol?
1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol has a molecular weight of 226.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol is sourced from PubChem (CID 66128083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).