1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone

C13H14Cl2O2S — CID 62997176

IUPAC1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
SMILESO=C(CSC1CCOCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2O2S/c14-9-1-2-12(15)11(7-9)13(16)8-18-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyBVJDNNPMLROHAA-UHFFFAOYSA-N
MW305.23 g/mol
LogP4.09
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone

1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone (PubChem CID 62997176) has the molecular formula C13H14Cl2O2S and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
PubChem CID62997176
Molecular FormulaC13H14Cl2O2S
Molecular Weight305.23 g/mol
Exact Mass304.01
IUPAC Name1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
SMILESO=C(CSC1CCOCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2O2S/c14-9-1-2-12(15)11(7-9)13(16)8-18-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyBVJDNNPMLROHAA-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-2-(oxolan-3-yloxy)ethanone
CID 55225720
1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997185
1-(1-benzofuran-3-yl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997188
1-(2,4-dichlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752435
1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997006
2-[(2,5-dichlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211299
1-(5-chloro-2-methoxyphenyl)-2-(oxan-4-yl)ethanone
CID 114969178
1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
CID 64915585
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396
2-cyclopentylsulfanyl-1-(2,3-dichlorophenyl)ethanone
CID 65138850
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 60645510
4-chloro-2-(oxan-4-ylsulfanylmethyl)aniline
CID 79583405

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone (CID 62997176) is 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone is O=C(CSC1CCOCC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The InChIKey is BVJDNNPMLROHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2S/c14-9-1-2-12(15)11(7-9)13(16)8-18-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8H2.
What are the key properties of 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone has a molecular weight of 305.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone is sourced from PubChem (CID 62997176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).