[(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate

C12H18O2S — CID 12590176

IUPAC[(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate
SMILESCCCS/C=C/C#CC(C)(C)OC(C)=O
InChIInChI=1S/C12H18O2S/c1-5-9-15-10-7-6-8-12(3,4)14-11(2)13/h7,10H,5,9H2,1-4H3/b10-7+
InChIKeyFTDQIHLBJDMRGS-JXMROGBWSA-N
MW226.34 g/mol
LogP2.99
Rot. Bonds4

About [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate

[(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate (PubChem CID 12590176) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate
PubChem CID12590176
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name[(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate
SMILESCCCS/C=C/C#CC(C)(C)OC(C)=O
InChIInChI=1S/C12H18O2S/c1-5-9-15-10-7-6-8-12(3,4)14-11(2)13/h7,10H,5,9H2,1-4H3/b10-7+
InChIKeyFTDQIHLBJDMRGS-JXMROGBWSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-propylsulfanylbut-1-en-3-yne
CID 12590165
(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol
CID 12577049
(Z)-1-butylsulfanyldec-1-en-3-yne
CID 102456339
propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate
CID 50916921
4-methylheptan-4-yl acetate
CID 58165665
[(E)-3-hexylsulfanylprop-2-enyl] acetate
CID 14821665
(Z)-2,9-dihydroperoxy-2,9-dimethyldec-5-en-3,7-diyne
CID 10176888
(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
tert-butyl acetate
CID 159704758
1,1-bis(ethoxysilyl)ethyl acetate
CID 175177816
[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
CID 102032203
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate?
The IUPAC name of [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate (CID 12590176) is [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate.
What is the SMILES notation for [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate?
The canonical SMILES for [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate is CCCS/C=C/C#CC(C)(C)OC(C)=O.
What is the InChIKey of [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate?
The InChIKey is FTDQIHLBJDMRGS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-9-15-10-7-6-8-12(3,4)14-11(2)13/h7,10H,5,9H2,1-4H3/b10-7+.
What are the key properties of [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate?
[(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate has a molecular weight of 226.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate is sourced from PubChem (CID 12590176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).