3-(hydroxysulfanylmethyl)pentane

C6H14OS — CID 175302394

IUPAC3-(hydroxysulfanylmethyl)pentane
SMILESCCC(CC)CSO
InChIInChI=1S/C6H14OS/c1-3-6(4-2)5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyATORBBABRROKDK-UHFFFAOYSA-N
MW134.24 g/mol
LogP2.63
Rot. Bonds4

About 3-(hydroxysulfanylmethyl)pentane

3-(hydroxysulfanylmethyl)pentane (PubChem CID 175302394) has the molecular formula C6H14OS and a molecular weight of 134.24 g/mol. Its IUPAC name is 3-(hydroxysulfanylmethyl)pentane.

Molecular Properties

Compound Name3-(hydroxysulfanylmethyl)pentane
PubChem CID175302394
Molecular FormulaC6H14OS
Molecular Weight134.24 g/mol
Exact Mass134.08
IUPAC Name3-(hydroxysulfanylmethyl)pentane
SMILESCCC(CC)CSO
InChIInChI=1S/C6H14OS/c1-3-6(4-2)5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyATORBBABRROKDK-UHFFFAOYSA-N
XLogP2.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(hydroxysulfanylmethyl)pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxysulfanylbutan-2-ol
CID 175390847
3-[(ethyldisulfanyl)methyl]pentane
CID 118227078
1-hydroxysulfanyl-2-methylpentane
CID 144539311
2-(dimethylamino)-3-hydroxysulfanylpropane-1-thiol
CID 71371398
3,6-diethyloctane
CID 526424
(2R)-2-hydroxysulfanylbutane
CID 142533001
3-hydroxysulfanyl-2-methylpropanal
CID 160875759
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078
2-(fluoromethyl)butan-1-ol
CID 59510838
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-chloro-3-ethylsulfanylpropan-1-ol
CID 13308623
3-(disulfanylmethyl)hexane
CID 118227074

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxysulfanylmethyl)pentane?
The IUPAC name of 3-(hydroxysulfanylmethyl)pentane (CID 175302394) is 3-(hydroxysulfanylmethyl)pentane.
What is the SMILES notation for 3-(hydroxysulfanylmethyl)pentane?
The canonical SMILES for 3-(hydroxysulfanylmethyl)pentane is CCC(CC)CSO.
What is the InChIKey of 3-(hydroxysulfanylmethyl)pentane?
The InChIKey is ATORBBABRROKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS/c1-3-6(4-2)5-8-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(hydroxysulfanylmethyl)pentane?
3-(hydroxysulfanylmethyl)pentane has a molecular weight of 134.24 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxysulfanylmethyl)pentane is sourced from PubChem (CID 175302394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).