3-hexylsulfanylprop-2-en-1-ol

C9H18OS — CID 54232710

IUPAC3-hexylsulfanylprop-2-en-1-ol
SMILESCCCCCCSC=CCO
InChIInChI=1S/C9H18OS/c1-2-3-4-5-8-11-9-6-7-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyQKJXNQDWAJALIB-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.81
Rot. Bonds7

About 3-hexylsulfanylprop-2-en-1-ol

3-hexylsulfanylprop-2-en-1-ol (PubChem CID 54232710) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-hexylsulfanylprop-2-en-1-ol.

Molecular Properties

Compound Name3-hexylsulfanylprop-2-en-1-ol
PubChem CID54232710
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name3-hexylsulfanylprop-2-en-1-ol
SMILESCCCCCCSC=CCO
InChIInChI=1S/C9H18OS/c1-2-3-4-5-8-11-9-6-7-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyQKJXNQDWAJALIB-UHFFFAOYSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-hexylsulfanylprop-2-enyl] acetate
CID 14821665
1-[(Z)-prop-1-enyl]sulfanylpentane
CID 143331844
(E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol
CID 71576268
1-[(Z)-3-(methoxymethoxy)prop-1-enyl]sulfanylpentane
CID 155608131
(11Z)-icosa-2,11-dien-1-ol
CID 173009253
(E)-undec-2-en-1-ol
CID 5365004
(E)-nonadec-2-en-1-ol
CID 10869774
(E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol
CID 13331403
(2E,6E,10E)-tricosa-2,6,10-trien-1-ol
CID 11461788
1-[(Z)-prop-1-enyl]sulfanylbutane
CID 21160112
N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide
CID 150516260
methanediol;nonane
CID 159588378

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanylprop-2-en-1-ol?
The IUPAC name of 3-hexylsulfanylprop-2-en-1-ol (CID 54232710) is 3-hexylsulfanylprop-2-en-1-ol.
What is the SMILES notation for 3-hexylsulfanylprop-2-en-1-ol?
The canonical SMILES for 3-hexylsulfanylprop-2-en-1-ol is CCCCCCSC=CCO.
What is the InChIKey of 3-hexylsulfanylprop-2-en-1-ol?
The InChIKey is QKJXNQDWAJALIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-2-3-4-5-8-11-9-6-7-10/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 3-hexylsulfanylprop-2-en-1-ol?
3-hexylsulfanylprop-2-en-1-ol has a molecular weight of 174.31 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanylprop-2-en-1-ol is sourced from PubChem (CID 54232710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).