1-(3-hydroxypropylsulfanyl)pentan-3-ol

C8H18O2S — CID 153445039

IUPAC1-(3-hydroxypropylsulfanyl)pentan-3-ol
SMILESCCC(O)CCSCCCO
InChIInChI=1S/C8H18O2S/c1-2-8(10)4-7-11-6-3-5-9/h8-10H,2-7H2,1H3
InChIKeyAMOHHWWYFYMRNE-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.26
Rot. Bonds7

About 1-(3-hydroxypropylsulfanyl)pentan-3-ol

1-(3-hydroxypropylsulfanyl)pentan-3-ol (PubChem CID 153445039) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-(3-hydroxypropylsulfanyl)pentan-3-ol.

Molecular Properties

Compound Name1-(3-hydroxypropylsulfanyl)pentan-3-ol
PubChem CID153445039
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name1-(3-hydroxypropylsulfanyl)pentan-3-ol
SMILESCCC(O)CCSCCCO
InChIInChI=1S/C8H18O2S/c1-2-8(10)4-7-11-6-3-5-9/h8-10H,2-7H2,1H3
InChIKeyAMOHHWWYFYMRNE-UHFFFAOYSA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.26
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

1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
CID 106310213
(5R)-heptane-1,5-diol
CID 170849468
CID 153445075
CID 153445075
decane-1,8-diol
CID 160857478
undecane-1,9-diol
CID 56629636
icosane-1,18-diol
CID 87114916
octane-1,6-diol
CID 159745348
1-amino-4-butylsulfanylbutan-2-ol
CID 64814469
3-[2-(2-methylpentan-3-ylamino)ethylsulfanyl]propan-1-ol
CID 115717861
decane-1,2,8-triol
CID 88722169
nonane-3,7-diol
CID 22141483
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylsulfanyl)pentan-3-ol?
The IUPAC name of 1-(3-hydroxypropylsulfanyl)pentan-3-ol (CID 153445039) is 1-(3-hydroxypropylsulfanyl)pentan-3-ol.
What is the SMILES notation for 1-(3-hydroxypropylsulfanyl)pentan-3-ol?
The canonical SMILES for 1-(3-hydroxypropylsulfanyl)pentan-3-ol is CCC(O)CCSCCCO.
What is the InChIKey of 1-(3-hydroxypropylsulfanyl)pentan-3-ol?
The InChIKey is AMOHHWWYFYMRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-2-8(10)4-7-11-6-3-5-9/h8-10H,2-7H2,1H3.
What are the key properties of 1-(3-hydroxypropylsulfanyl)pentan-3-ol?
1-(3-hydroxypropylsulfanyl)pentan-3-ol has a molecular weight of 178.30 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylsulfanyl)pentan-3-ol is sourced from PubChem (CID 153445039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).