[(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate

C9H13Cl3N2O2S3 — CID 24837726

IUPAC[(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
SMILESCN(SC(Cl)(Cl)Cl)C(=O)O/N=C1/SCCSC1(C)C
InChIInChI=1S/C9H13Cl3N2O2S3/c1-8(2)6(17-4-5-18-8)13-16-7(15)14(3)19-9(10,11)12/h4-5H2,1-3H3/b13-6+
InChIKeyRAEHOEMDNHRNRN-AWNIVKPZSA-N
MW383.78 g/mol
LogP4.60
Rot. Bonds2

About [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate

[(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate (PubChem CID 24837726) has the molecular formula C9H13Cl3N2O2S3 and a molecular weight of 383.78 g/mol. Its IUPAC name is [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate.

Molecular Properties

Compound Name[(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
PubChem CID24837726
Molecular FormulaC9H13Cl3N2O2S3
Molecular Weight383.78 g/mol
Exact Mass381.92
IUPAC Name[(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
SMILESCN(SC(Cl)(Cl)Cl)C(=O)O/N=C1/SCCSC1(C)C
InChIInChI=1S/C9H13Cl3N2O2S3/c1-8(2)6(17-4-5-18-8)13-16-7(15)14(3)19-9(10,11)12/h4-5H2,1-3H3/b13-6+
InChIKeyRAEHOEMDNHRNRN-AWNIVKPZSA-N
XLogP4.60
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
The IUPAC name of [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate (CID 24837726) is [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate.
What is the SMILES notation for [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
The canonical SMILES for [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate is CN(SC(Cl)(Cl)Cl)C(=O)O/N=C1/SCCSC1(C)C.
What is the InChIKey of [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
The InChIKey is RAEHOEMDNHRNRN-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H13Cl3N2O2S3/c1-8(2)6(17-4-5-18-8)13-16-7(15)14(3)19-9(10,11)12/h4-5H2,1-3H3/b13-6+.
What are the key properties of [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
[(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate has a molecular weight of 383.78 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate is sourced from PubChem (CID 24837726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).