(1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate

C10H17Cl3N2O2S2 — CID 54471978

IUPAC(1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate
SMILESCC(CSC(C)(C)C)=NOC(=O)N(C)SC(Cl)(Cl)Cl
InChIInChI=1S/C10H17Cl3N2O2S2/c1-7(6-18-9(2,3)4)14-17-8(16)15(5)19-10(11,12)13/h6H2,1-5H3
InChIKeyXIZJRPNHBZHXDG-UHFFFAOYSA-N
MW367.75 g/mol
LogP4.94
Rot. Bonds4

About (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate

(1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate (PubChem CID 54471978) has the molecular formula C10H17Cl3N2O2S2 and a molecular weight of 367.75 g/mol. Its IUPAC name is (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate.

Molecular Properties

Compound Name(1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate
PubChem CID54471978
Molecular FormulaC10H17Cl3N2O2S2
Molecular Weight367.75 g/mol
Exact Mass365.98
IUPAC Name(1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate
SMILESCC(CSC(C)(C)C)=NOC(=O)N(C)SC(Cl)(Cl)Cl
InChIInChI=1S/C10H17Cl3N2O2S2/c1-7(6-18-9(2,3)4)14-17-8(16)15(5)19-10(11,12)13/h6H2,1-5H3
InChIKeyXIZJRPNHBZHXDG-UHFFFAOYSA-N
XLogP4.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate?
The IUPAC name of (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate (CID 54471978) is (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate.
What is the SMILES notation for (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate?
The canonical SMILES for (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate is CC(CSC(C)(C)C)=NOC(=O)N(C)SC(Cl)(Cl)Cl.
What is the InChIKey of (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate?
The InChIKey is XIZJRPNHBZHXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl3N2O2S2/c1-7(6-18-9(2,3)4)14-17-8(16)15(5)19-10(11,12)13/h6H2,1-5H3.
What are the key properties of (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate?
(1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate has a molecular weight of 367.75 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate is sourced from PubChem (CID 54471978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).