1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one

C16H22O2S — CID 62997171

IUPAC1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)SC2CCOCC2)c1
InChIInChI=1S/C16H22O2S/c1-11-4-5-12(2)15(10-11)16(17)13(3)19-14-6-8-18-9-7-14/h4-5,10,13-14H,6-9H2,1-3H3
InChIKeyYCYVZSCPWPAMOR-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.79
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one

1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one (PubChem CID 62997171) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one
PubChem CID62997171
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)SC2CCOCC2)c1
InChIInChI=1S/C16H22O2S/c1-11-4-5-12(2)15(10-11)16(17)13(3)19-14-6-8-18-9-7-14/h4-5,10,13-14H,6-9H2,1-3H3
InChIKeyYCYVZSCPWPAMOR-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 60626379
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylphenyl)propan-1-one
CID 8723993
3-cyclopropyl-2-[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8980572
1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone
CID 62382456
2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one
CID 79671514
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one
CID 115560638
1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
CID 102925385
2,4-dimethyl-N-(oxan-4-yl)benzamide
CID 70845723
(2S)-1-(2,5-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 7877066
methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218544
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one (CID 62997171) is 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one is Cc1ccc(C)c(C(=O)C(C)SC2CCOCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one?
The InChIKey is YCYVZSCPWPAMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-11-4-5-12(2)15(10-11)16(17)13(3)19-14-6-8-18-9-7-14/h4-5,10,13-14H,6-9H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one?
1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one has a molecular weight of 278.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one is sourced from PubChem (CID 62997171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).