(E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol

C8H16OS — CID 13331403

IUPAC(E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol
SMILESCC(C)CCS/C=C/CO
InChIInChI=1S/C8H16OS/c1-8(2)4-7-10-6-3-5-9/h3,6,8-9H,4-5,7H2,1-2H3/b6-3+
InChIKeyFLQSEOCRJQGSLJ-ZZXKWVIFSA-N
MW160.28 g/mol
LogP2.27
Rot. Bonds5

About (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol

(E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol (PubChem CID 13331403) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol
PubChem CID13331403
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name(E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol
SMILESCC(C)CCS/C=C/CO
InChIInChI=1S/C8H16OS/c1-8(2)4-7-10-6-3-5-9/h3,6,8-9H,4-5,7H2,1-2H3/b6-3+
InChIKeyFLQSEOCRJQGSLJ-ZZXKWVIFSA-N
XLogP2.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.27
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

(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
(Z)-3-butylsulfanylprop-2-en-1-ol
CID 15575902
(Z)-3-tert-butylsulfanylprop-2-en-1-ol
CID 15575904
3-Hexylthio-2-propenol
CID 54232710
3-(3,3-Dimethylbutylsulfanyl)prop-2-en-1-ol
CID 54498857
3-Butylsulfanylprop-2-en-1-ol
CID 73198553
2-(3-Methylbutan-2-ylsulfanyl)prop-2-en-1-ol
CID 91347942
Prop-2-en-1-ol;2-(triethyl-lambda4-sulfanyl)ethanol
CID 161722693
1-Pentylsulfanylprop-2-en-1-ol
CID 173655073
2-(3-Methylbutylsulfanyl)prop-2-en-1-ol
CID 13331387

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol (CID 13331403) is (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol is CC(C)CCS/C=C/CO.
What is the InChIKey of (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol?
The InChIKey is FLQSEOCRJQGSLJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H16OS/c1-8(2)4-7-10-6-3-5-9/h3,6,8-9H,4-5,7H2,1-2H3/b6-3+.
What are the key properties of (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol?
(E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol has a molecular weight of 160.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylbutylsulfanyl)prop-2-en-1-ol is sourced from PubChem (CID 13331403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).