1-ethylsulfanyl-5-methylhex-4-en-3-ol

C9H18OS — CID 116504547

IUPAC1-ethylsulfanyl-5-methylhex-4-en-3-ol
SMILESCCSCCC(O)C=C(C)C
InChIInChI=1S/C9H18OS/c1-4-11-6-5-9(10)7-8(2)3/h7,9-10H,4-6H2,1-3H3
InChIKeyMCAMKILALSIYQR-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.46
Rot. Bonds5

About 1-ethylsulfanyl-5-methylhex-4-en-3-ol

1-ethylsulfanyl-5-methylhex-4-en-3-ol (PubChem CID 116504547) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-ethylsulfanyl-5-methylhex-4-en-3-ol.

Molecular Properties

Compound Name1-ethylsulfanyl-5-methylhex-4-en-3-ol
PubChem CID116504547
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name1-ethylsulfanyl-5-methylhex-4-en-3-ol
SMILESCCSCCC(O)C=C(C)C
InChIInChI=1S/C9H18OS/c1-4-11-6-5-9(10)7-8(2)3/h7,9-10H,4-6H2,1-3H3
InChIKeyMCAMKILALSIYQR-UHFFFAOYSA-N
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-ol
CID 71498428
(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
2-Ethylsulfanyl-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethanol
CID 170077786
(5E)-3-(isopropylsulfanyl)-1,5-heptadien-4-ol
CID 13263785
(1E,5E)-1-propan-2-ylsulfanylhepta-1,5-dien-4-ol
CID 13263786
2-(2-Hydroxypropylthio)-2-pentene
CID 23272782
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
CID 162417045
2-[(E)-3-methylpent-3-en-2-yl]sulfanylethanol
CID 176430968
(4R)-2,3,4,7-tetrahydrothiepin-4-ol
CID 15892961
(3E)-4,8-dimethyl-1-sulfanylnona-3,7-dien-2-ol
CID 18786824
(5,5-dimethyl-2H-thiophen-3-yl)methanol
CID 19003454

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-5-methylhex-4-en-3-ol?
The IUPAC name of 1-ethylsulfanyl-5-methylhex-4-en-3-ol (CID 116504547) is 1-ethylsulfanyl-5-methylhex-4-en-3-ol.
What is the SMILES notation for 1-ethylsulfanyl-5-methylhex-4-en-3-ol?
The canonical SMILES for 1-ethylsulfanyl-5-methylhex-4-en-3-ol is CCSCCC(O)C=C(C)C.
What is the InChIKey of 1-ethylsulfanyl-5-methylhex-4-en-3-ol?
The InChIKey is MCAMKILALSIYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-11-6-5-9(10)7-8(2)3/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 1-ethylsulfanyl-5-methylhex-4-en-3-ol?
1-ethylsulfanyl-5-methylhex-4-en-3-ol has a molecular weight of 174.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-5-methylhex-4-en-3-ol is sourced from PubChem (CID 116504547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).