4-methyl-1-(thian-4-yl)pent-4-en-2-one

C11H18OS — CID 105112648

IUPAC4-methyl-1-(thian-4-yl)pent-4-en-2-one
SMILESC=C(C)CC(=O)CC1CCSCC1
InChIInChI=1S/C11H18OS/c1-9(2)7-11(12)8-10-3-5-13-6-4-10/h10H,1,3-8H2,2H3
InChIKeyFYROEEIUYRDZIN-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.06
Rot. Bonds4

About 4-methyl-1-(thian-4-yl)pent-4-en-2-one

4-methyl-1-(thian-4-yl)pent-4-en-2-one (PubChem CID 105112648) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-methyl-1-(thian-4-yl)pent-4-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(thian-4-yl)pent-4-en-2-one
PubChem CID105112648
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name4-methyl-1-(thian-4-yl)pent-4-en-2-one
SMILESC=C(C)CC(=O)CC1CCSCC1
InChIInChI=1S/C11H18OS/c1-9(2)7-11(12)8-10-3-5-13-6-4-10/h10H,1,3-8H2,2H3
InChIKeyFYROEEIUYRDZIN-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one
CID 12527685
2-Methyl-5-(1-methylthio)-3-(methylvinyl)cyclohexan-1-one
CID 122899
(1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
CID 102084876
(1R,6S,8R)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
CID 102084878
(1R,6S,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
CID 102084879
(1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
CID 102084881
(s)-2-Methyl-(s)-5-isopropenyl-(r)-3-t-butylthiocyclohexanone
CID 129708097
Ethylthiocarvone
CID 129763983
(5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one
CID 134855805
2-Methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one
CID 134855813
(1S,6R,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
CID 134855838
(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one
CID 134965277

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(thian-4-yl)pent-4-en-2-one?
The IUPAC name of 4-methyl-1-(thian-4-yl)pent-4-en-2-one (CID 105112648) is 4-methyl-1-(thian-4-yl)pent-4-en-2-one.
What is the SMILES notation for 4-methyl-1-(thian-4-yl)pent-4-en-2-one?
The canonical SMILES for 4-methyl-1-(thian-4-yl)pent-4-en-2-one is C=C(C)CC(=O)CC1CCSCC1.
What is the InChIKey of 4-methyl-1-(thian-4-yl)pent-4-en-2-one?
The InChIKey is FYROEEIUYRDZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-9(2)7-11(12)8-10-3-5-13-6-4-10/h10H,1,3-8H2,2H3.
What are the key properties of 4-methyl-1-(thian-4-yl)pent-4-en-2-one?
4-methyl-1-(thian-4-yl)pent-4-en-2-one has a molecular weight of 198.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(thian-4-yl)pent-4-en-2-one is sourced from PubChem (CID 105112648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).