4-(2-hydroxypropylsulfanyl)butan-1-ol

C7H16O2S — CID 141337745

IUPAC4-(2-hydroxypropylsulfanyl)butan-1-ol
SMILESCC(O)CSCCCCO
InChIInChI=1S/C7H16O2S/c1-7(9)6-10-5-3-2-4-8/h7-9H,2-6H2,1H3
InChIKeyJMGSYPUXUMNLQT-UHFFFAOYSA-N
MW164.27 g/mol
LogP0.87
Rot. Bonds6

About 4-(2-hydroxypropylsulfanyl)butan-1-ol

4-(2-hydroxypropylsulfanyl)butan-1-ol (PubChem CID 141337745) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-(2-hydroxypropylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name4-(2-hydroxypropylsulfanyl)butan-1-ol
PubChem CID141337745
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name4-(2-hydroxypropylsulfanyl)butan-1-ol
SMILESCC(O)CSCCCCO
InChIInChI=1S/C7H16O2S/c1-7(9)6-10-5-3-2-4-8/h7-9H,2-6H2,1H3
InChIKeyJMGSYPUXUMNLQT-UHFFFAOYSA-N
XLogP0.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 50.87
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

4-(2-aminopropylsulfanyl)butan-1-ol
CID 66217716
9-(9-hydroxynonylsulfanyl)nonan-1-ol
CID 155127930
1-(3-trimethoxysilylpropylsulfanyl)propan-2-ol
CID 20776575
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
1-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propan-2-ol
CID 59435047
3-[(2R)-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 106933414
3-(4-hydroxybutylsulfanyl)butan-2-ol
CID 107771373
(2S)-1-ethylsulfanylpropan-2-ol
CID 10866320
butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
CID 157231119
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
butane-1,3-diol;butane-1,4-diol
CID 18381145
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropylsulfanyl)butan-1-ol?
The IUPAC name of 4-(2-hydroxypropylsulfanyl)butan-1-ol (CID 141337745) is 4-(2-hydroxypropylsulfanyl)butan-1-ol.
What is the SMILES notation for 4-(2-hydroxypropylsulfanyl)butan-1-ol?
The canonical SMILES for 4-(2-hydroxypropylsulfanyl)butan-1-ol is CC(O)CSCCCCO.
What is the InChIKey of 4-(2-hydroxypropylsulfanyl)butan-1-ol?
The InChIKey is JMGSYPUXUMNLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-7(9)6-10-5-3-2-4-8/h7-9H,2-6H2,1H3.
What are the key properties of 4-(2-hydroxypropylsulfanyl)butan-1-ol?
4-(2-hydroxypropylsulfanyl)butan-1-ol has a molecular weight of 164.27 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropylsulfanyl)butan-1-ol is sourced from PubChem (CID 141337745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).