3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine

C11H13Cl2NO2S — CID 115338085

IUPAC3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2cc(Cl)ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C11H13Cl2NO2S/c12-9-1-2-10(13)8(5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyRNEOPAJYBXGRDR-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.05
Rot. Bonds2

About 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine

3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 115338085) has the molecular formula C11H13Cl2NO2S and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID115338085
Molecular FormulaC11H13Cl2NO2S
Molecular Weight294.20 g/mol
Exact Mass293.00
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2cc(Cl)ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C11H13Cl2NO2S/c12-9-1-2-10(13)8(5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyRNEOPAJYBXGRDR-UHFFFAOYSA-N
XLogP2.05
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 114861676
1-[(2,5-dichlorophenyl)methyl]cyclobutan-1-amine
CID 65317862
3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 82934572
4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride
CID 91658712
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
3-[(2,5-dichlorophenyl)methyl]oxan-3-amine
CID 65317527
1-[(2,5-dichlorophenyl)methyl]-3,3-dimethylcyclohexan-1-amine
CID 65317057
1-(1-aminocyclohexyl)-2-(2,5-dichlorophenyl)ethanone
CID 116550553
1-[(2,5-dichlorophenyl)methyl]cyclopentan-1-ol
CID 65316755
4-butyl-1-[(2,5-dichlorophenyl)methyl]cyclohexan-1-amine
CID 65318007
1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65316535
[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 78992044

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine (CID 115338085) is 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine is NC1(Cc2cc(Cl)ccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is RNEOPAJYBXGRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2S/c12-9-1-2-10(13)8(5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2.
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 294.20 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 115338085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).