N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide

C10H17Cl2NO3S — CID 104520205

IUPACN,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(C1CCCCS1(=O)=O)N(CCCl)CCCl
InChIInChI=1S/C10H17Cl2NO3S/c11-4-6-13(7-5-12)10(14)9-3-1-2-8-17(9,15)16/h9H,1-8H2
InChIKeyGWCBJIUHTLGJNX-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.26
Rot. Bonds5

About N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide

N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104520205) has the molecular formula C10H17Cl2NO3S and a molecular weight of 302.22 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104520205
Molecular FormulaC10H17Cl2NO3S
Molecular Weight302.22 g/mol
Exact Mass301.03
IUPAC NameN,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(C1CCCCS1(=O)=O)N(CCCl)CCCl
InChIInChI=1S/C10H17Cl2NO3S/c11-4-6-13(7-5-12)10(14)9-3-1-2-8-17(9,15)16/h9H,1-8H2
InChIKeyGWCBJIUHTLGJNX-UHFFFAOYSA-N
XLogP1.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide (CID 104520205) is N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide is O=C(C1CCCCS1(=O)=O)N(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is GWCBJIUHTLGJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2NO3S/c11-4-6-13(7-5-12)10(14)9-3-1-2-8-17(9,15)16/h9H,1-8H2.
What are the key properties of N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide?
N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).