(Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one

C12H20OS — CID 143453852

IUPAC(Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one
SMILESC=C(C)CSC(C)/C(C)=C(/C)C(C)=O
InChIInChI=1S/C12H20OS/c1-8(2)7-14-12(6)10(4)9(3)11(5)13/h12H,1,7H2,2-6H3/b10-9-
InChIKeyNGAFZWUWOXYUDS-KTKRTIGZSA-N
MW212.36 g/mol
LogP3.61
Rot. Bonds5

About (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one

(Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one (PubChem CID 143453852) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one.

Molecular Properties

Compound Name(Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one
PubChem CID143453852
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name(Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one
SMILESC=C(C)CSC(C)/C(C)=C(/C)C(C)=O
InChIInChI=1S/C12H20OS/c1-8(2)7-14-12(6)10(4)9(3)11(5)13/h12H,1,7H2,2-6H3/b10-9-
InChIKeyNGAFZWUWOXYUDS-KTKRTIGZSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-5-thia-2-cyclohexen-1-one
CID 14046231
4-Hydroxy-5-methyl-3(2H)thiophenone
CID 59950293
S-butyl 4-methylpent-3-enethioate
CID 11275467
S-propan-2-yl 4-methylpent-3-enethioate
CID 85775072
3-(Tert-butylsulfanylmethyl)cyclopent-2-en-1-one
CID 86200374
(E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione
CID 121222338
2-n-Butylthio-2-pentene-4-one
CID 129812155
Methylbeta-ethylthiovinyl ketone
CID 129878969
(E,6S)-6-tert-butylsulfanylhept-3-en-2-one
CID 134966822
3-{[(Propan-2-yl)sulfanyl]methyl}but-3-en-2-one
CID 146171327
3(2H)-Thiophenone, 2-methyl-5-(1-methylethyl)-
CID 143480
1-(2,5-Dihydro-3-thienyl)ethanone
CID 13220902

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one?
The IUPAC name of (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one (CID 143453852) is (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one.
What is the SMILES notation for (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one?
The canonical SMILES for (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one is C=C(C)CSC(C)/C(C)=C(/C)C(C)=O.
What is the InChIKey of (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one?
The InChIKey is NGAFZWUWOXYUDS-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H20OS/c1-8(2)7-14-12(6)10(4)9(3)11(5)13/h12H,1,7H2,2-6H3/b10-9-.
What are the key properties of (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one?
(Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one has a molecular weight of 212.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-dimethyl-5-(2-methylprop-2-enylsulfanyl)hex-3-en-2-one is sourced from PubChem (CID 143453852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).