2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate

C4H4Cl3NO2S2 — CID 57315932

IUPAC2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate
SMILESO=C(OCC(Cl)=C(Cl)Cl)N(S)S
InChIInChI=1S/C4H4Cl3NO2S2/c5-2(3(6)7)1-10-4(9)8(11)12/h11-12H,1H2
InChIKeyZCOZSXQJAJQVTN-UHFFFAOYSA-N
MW268.57 g/mol
LogP3.00
Rot. Bonds2

About 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate

2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate (PubChem CID 57315932) has the molecular formula C4H4Cl3NO2S2 and a molecular weight of 268.57 g/mol. Its IUPAC name is 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Name2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate
PubChem CID57315932
Molecular FormulaC4H4Cl3NO2S2
Molecular Weight268.57 g/mol
Exact Mass266.87
IUPAC Name2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate
SMILESO=C(OCC(Cl)=C(Cl)Cl)N(S)S
InChIInChI=1S/C4H4Cl3NO2S2/c5-2(3(6)7)1-10-4(9)8(11)12/h11-12H,1H2
InChIKeyZCOZSXQJAJQVTN-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloroprop-2-enyl N,N-bis(sulfanyl)carbamate
CID 174397624
2-hydroxyprop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87690036
2-aminoethyl N,N-bis(sulfanyl)carbamate
CID 87837441
iron;prop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87288667
3-[bis(sulfanyl)carbamoyloxy]propanoic acid
CID 57010225
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
bis(sulfanyl)carbamoperoxoic acid
CID 174318284
hexyl N,N-bis(sulfanyl)carbamate
CID 57100182
nickel;octyl N,N-bis(sulfanyl)carbamate
CID 88681051
(2-amino-3-hydroxy-2-methylpropyl) N,N-bis(sulfanyl)carbamate
CID 174158124
fluoro N,N-bis(sulfanyl)carbamate
CID 57174157
(1S,6R)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747380

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate (CID 57315932) is 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate is O=C(OCC(Cl)=C(Cl)Cl)N(S)S.
What is the InChIKey of 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate?
The InChIKey is ZCOZSXQJAJQVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3NO2S2/c5-2(3(6)7)1-10-4(9)8(11)12/h11-12H,1H2.
What are the key properties of 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate?
2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate has a molecular weight of 268.57 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloroprop-2-enyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 57315932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).