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

C12H15Cl2NO2S2 — CID 60683146

IUPACN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C12H15Cl2NO2S2/c13-9-1-2-11(14)12(7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2
InChIKeyIHCHJWOQBBBOAH-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.86
Rot. Bonds5

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

N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine (PubChem CID 60683146) has the molecular formula C12H15Cl2NO2S2 and a molecular weight of 340.30 g/mol. Its IUPAC name is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine
PubChem CID60683146
Molecular FormulaC12H15Cl2NO2S2
Molecular Weight340.30 g/mol
Exact Mass338.99
IUPAC NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C12H15Cl2NO2S2/c13-9-1-2-11(14)12(7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2
InChIKeyIHCHJWOQBBBOAH-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 55026692
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 82726781
N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62563402
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine
CID 62576998
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine (CID 60683146) is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IHCHJWOQBBBOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S2/c13-9-1-2-11(14)12(7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2.
What are the key properties of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine?
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 340.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60683146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).