(E)-3-pentylsulfanylprop-2-en-1-ol

C8H16OS — CID 13331401

IUPAC(E)-3-pentylsulfanylprop-2-en-1-ol
SMILESCCCCCS/C=C/CO
InChIInChI=1S/C8H16OS/c1-2-3-4-7-10-8-5-6-9/h5,8-9H,2-4,6-7H2,1H3/b8-5+
InChIKeyDEGTYOFPZBCXFP-VMPITWQZSA-N
MW160.28 g/mol
LogP2.42
Rot. Bonds6

About (E)-3-pentylsulfanylprop-2-en-1-ol

(E)-3-pentylsulfanylprop-2-en-1-ol (PubChem CID 13331401) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is (E)-3-pentylsulfanylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-pentylsulfanylprop-2-en-1-ol
PubChem CID13331401
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name(E)-3-pentylsulfanylprop-2-en-1-ol
SMILESCCCCCS/C=C/CO
InChIInChI=1S/C8H16OS/c1-2-3-4-7-10-8-5-6-9/h5,8-9H,2-4,6-7H2,1H3/b8-5+
InChIKeyDEGTYOFPZBCXFP-VMPITWQZSA-N
XLogP2.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.42
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-methylsulfanylprop-2-en-1-ol
CID 13023534
3-Fluoro-3-hexylthio-2-propen-1-ol
CID 54174844
(Z)-3-fluoro-3-hexylsulfanylprop-2-en-1-ol
CID 88619235
(Z)-3-methylsulfanylprop-2-en-1-ol
CID 13023535
(3R)-1-prop-2-enylsulfanylpentan-3-ol
CID 154708778
(3S)-1-prop-2-enylsulfanylpentan-3-ol
CID 154708779
2-Propen-1-ol, 3-(2-propenylthio)
CID 5352856
2-Pentylsulfanylprop-2-en-1-ol
CID 13331386
(Z)-3-ethylsulfanylprop-2-en-1-ol
CID 13331392
(Z)-3-propylsulfanylprop-2-en-1-ol
CID 13331394
(Z)-3-butan-2-ylsulfanylprop-2-en-1-ol
CID 13331400
(Z)-3-pentylsulfanylprop-2-en-1-ol
CID 13331402

Frequently Asked Questions

What is the IUPAC name of (E)-3-pentylsulfanylprop-2-en-1-ol?
The IUPAC name of (E)-3-pentylsulfanylprop-2-en-1-ol (CID 13331401) is (E)-3-pentylsulfanylprop-2-en-1-ol.
What is the SMILES notation for (E)-3-pentylsulfanylprop-2-en-1-ol?
The canonical SMILES for (E)-3-pentylsulfanylprop-2-en-1-ol is CCCCCS/C=C/CO.
What is the InChIKey of (E)-3-pentylsulfanylprop-2-en-1-ol?
The InChIKey is DEGTYOFPZBCXFP-VMPITWQZSA-N. The full InChI is InChI=1S/C8H16OS/c1-2-3-4-7-10-8-5-6-9/h5,8-9H,2-4,6-7H2,1H3/b8-5+.
What are the key properties of (E)-3-pentylsulfanylprop-2-en-1-ol?
(E)-3-pentylsulfanylprop-2-en-1-ol has a molecular weight of 160.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pentylsulfanylprop-2-en-1-ol is sourced from PubChem (CID 13331401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).