N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine

C12H15Cl2NO2S — CID 43082206

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2S/c1-8(9-2-3-11(13)12(14)6-9)15-10-4-5-18(16,17)7-10/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyWSUGNEVSWGCBSN-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.83
Rot. Bonds3

About N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine

N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 43082206) has the molecular formula C12H15Cl2NO2S and a molecular weight of 308.23 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID43082206
Molecular FormulaC12H15Cl2NO2S
Molecular Weight308.23 g/mol
Exact Mass307.02
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2S/c1-8(9-2-3-11(13)12(14)6-9)15-10-4-5-18(16,17)7-10/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyWSUGNEVSWGCBSN-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55394808
N-[1-(3,4-dichlorophenyl)ethyl]cyclohexanamine
CID 43078885
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776
N-[1-(3,4-dichlorophenyl)ethyl]oxan-4-amine
CID 43608497
N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
CID 43394908
(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine
CID 97229340
6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 43098081
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107447869
N-[1-(3,4-dichlorophenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 43223783
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
N-[1-(3,4-dichlorophenyl)ethyl]-3-methoxycyclobutan-1-amine
CID 113429583

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 43082206) is N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine is CC(NC1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WSUGNEVSWGCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S/c1-8(9-2-3-11(13)12(14)6-9)15-10-4-5-18(16,17)7-10/h2-3,6,8,10,15H,4-5,7H2,1H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 308.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43082206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).