(E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol

C9H18OS — CID 11321254

IUPAC(E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol
SMILESCS[C@@H](/C=C/[C@@H](C)O)C(C)C
InChIInChI=1S/C9H18OS/c1-7(2)9(11-4)6-5-8(3)10/h5-10H,1-4H3/b6-5+/t8-,9+/m1/s1
InChIKeyCEWFIGYSOAOHIP-RKWMXMRGSA-N
MW174.31 g/mol
LogP2.31
Rot. Bonds4

About (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol

(E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol (PubChem CID 11321254) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol.

Molecular Properties

Compound Name(E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol
PubChem CID11321254
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name(E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol
SMILESCS[C@@H](/C=C/[C@@H](C)O)C(C)C
InChIInChI=1S/C9H18OS/c1-7(2)9(11-4)6-5-8(3)10/h5-10H,1-4H3/b6-5+/t8-,9+/m1/s1
InChIKeyCEWFIGYSOAOHIP-RKWMXMRGSA-N
XLogP2.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(isopropylsulfanyl)-1,5-heptadien-4-ol
CID 13263785
(1E,5E)-1-propan-2-ylsulfanylhepta-1,5-dien-4-ol
CID 13263786
(E)-1-(1-methylsulfanylcyclopropyl)hex-2-en-1-ol
CID 134896261
(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
CID 162417045
4-Methyl-5-propan-2-ylsulfanylpent-1-en-3-ol
CID 53848935
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
5-Butan-2-ylsulfanyl-4-methylpent-1-en-3-ol
CID 88832079
[(2R)-2-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydrothiophen-5-yl]methanol
CID 89416457
(2,3-Dimethyl-2,3-dihydrothiophen-5-yl)methanol
CID 90956335
(4S)-7-propylsulfanylhept-2-en-4-ol
CID 91329442
4-Ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol
CID 123333858
1-(3,4-dimethyl-4H-thiopyran-2-yl)ethanol
CID 123800446

Frequently Asked Questions

What is the IUPAC name of (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol?
The IUPAC name of (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol (CID 11321254) is (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol.
What is the SMILES notation for (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol?
The canonical SMILES for (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol is CS[C@@H](/C=C/[C@@H](C)O)C(C)C.
What is the InChIKey of (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol?
The InChIKey is CEWFIGYSOAOHIP-RKWMXMRGSA-N. The full InChI is InChI=1S/C9H18OS/c1-7(2)9(11-4)6-5-8(3)10/h5-10H,1-4H3/b6-5+/t8-,9+/m1/s1.
What are the key properties of (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol?
(E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol has a molecular weight of 174.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol is sourced from PubChem (CID 11321254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).