(1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate

C8H11ClN2O3S2 — CID 54107970

IUPAC(1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCN(C(=O)CCl)C(=O)ON=C1CSCCS1
InChIInChI=1S/C8H11ClN2O3S2/c1-11(7(12)4-9)8(13)14-10-6-5-15-2-3-16-6/h2-5H2,1H3
InChIKeyNFCKGRCOQHWAEB-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.61
Rot. Bonds2

About (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate

(1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 54107970) has the molecular formula C8H11ClN2O3S2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name(1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID54107970
Molecular FormulaC8H11ClN2O3S2
Molecular Weight282.77 g/mol
Exact Mass281.99
IUPAC Name(1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCN(C(=O)CCl)C(=O)ON=C1CSCCS1
InChIInChI=1S/C8H11ClN2O3S2/c1-11(7(12)4-9)8(13)14-10-6-5-15-2-3-16-6/h2-5H2,1H3
InChIKeyNFCKGRCOQHWAEB-UHFFFAOYSA-N
XLogP1.61
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.61
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'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate (CID 54107970) is (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate is CN(C(=O)CCl)C(=O)ON=C1CSCCS1.
What is the InChIKey of (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is NFCKGRCOQHWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3S2/c1-11(7(12)4-9)8(13)14-10-6-5-15-2-3-16-6/h2-5H2,1H3.
What are the key properties of (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
(1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 282.77 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 54107970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).