1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one

C16H22OS — CID 105081386

IUPAC1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
SMILESCc1cc(C)cc(CC(=O)CC2CCSCC2)c1
InChIInChI=1S/C16H22OS/c1-12-7-13(2)9-15(8-12)11-16(17)10-14-3-5-18-6-4-14/h7-9,14H,3-6,10-11H2,1-2H3
InChIKeyHQMKHOKWYWJQCC-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.95
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one

1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one (PubChem CID 105081386) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
PubChem CID105081386
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
SMILESCc1cc(C)cc(CC(=O)CC2CCSCC2)c1
InChIInChI=1S/C16H22OS/c1-12-7-13(2)9-15(8-12)11-16(17)10-14-3-5-18-6-4-14/h7-9,14H,3-6,10-11H2,1-2H3
InChIKeyHQMKHOKWYWJQCC-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Ethylthio)-1-phenylethan-1-one
CID 82507
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695
3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060
1-(1,3-Dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
CID 46933422
S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate
CID 162651555
2,6-Bis(4-methylphenyl)thian-4-one
CID 4087730
S-(thiiran-2-ylmethyl) 2,2-diphenylethanethioate
CID 474276
1,1,1-Trifluoro-3-octylthio-3-phenylpropan-2-one
CID 181403
1-(1,3-Dithian-2-yl)-2-phenylethanone
CID 14492292
3-Methylsulfanyl-1,3-diphenylpropan-1-one
CID 14968710

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one (CID 105081386) is 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one is Cc1cc(C)cc(CC(=O)CC2CCSCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one?
The InChIKey is HQMKHOKWYWJQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-12-7-13(2)9-15(8-12)11-16(17)10-14-3-5-18-6-4-14/h7-9,14H,3-6,10-11H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one?
1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one has a molecular weight of 262.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105081386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).