N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide

C12H22ClNO3S — CID 104522223

IUPACN-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
SMILESCC(C)N(CCCCl)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22ClNO3S/c1-10(2)14(8-5-7-13)12(15)11-6-3-4-9-18(11,16)17/h10-11H,3-9H2,1-2H3
InChIKeyUPSJPICCVVOBDZ-UHFFFAOYSA-N
MW295.83 g/mol
LogP1.82
Rot. Bonds5

About N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide

N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide (PubChem CID 104522223) has the molecular formula C12H22ClNO3S and a molecular weight of 295.83 g/mol. Its IUPAC name is N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
PubChem CID104522223
Molecular FormulaC12H22ClNO3S
Molecular Weight295.83 g/mol
Exact Mass295.10
IUPAC NameN-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
SMILESCC(C)N(CCCCl)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22ClNO3S/c1-10(2)14(8-5-7-13)12(15)11-6-3-4-9-18(11,16)17/h10-11H,3-9H2,1-2H3
InChIKeyUPSJPICCVVOBDZ-UHFFFAOYSA-N
XLogP1.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
N-(3-chloropropyl)-N-propan-2-ylcyclooctanecarboxamide
CID 65021157
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104522236
ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
CID 104520869
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
N-(3-chloropropyl)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 107183830
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 136530241
N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522278

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide?
The IUPAC name of N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide (CID 104522223) is N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide is CC(C)N(CCCCl)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide?
The InChIKey is UPSJPICCVVOBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3S/c1-10(2)14(8-5-7-13)12(15)11-6-3-4-9-18(11,16)17/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide?
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide has a molecular weight of 295.83 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide is sourced from PubChem (CID 104522223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).