N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide

C10H18ClNO3S — CID 104522465

IUPACN-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(CCCl)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO3S/c1-8(5-6-11)12-10(13)9-4-2-3-7-16(9,14)15/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeySQVYPSDEUZNXOF-UHFFFAOYSA-N
MW267.78 g/mol
LogP1.09
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide

N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104522465) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
PubChem CID104522465
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC NameN-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(CCCl)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO3S/c1-8(5-6-11)12-10(13)9-4-2-3-7-16(9,14)15/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeySQVYPSDEUZNXOF-UHFFFAOYSA-N
XLogP1.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
CID 104522379
N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 114178123
N-(1-hydroxypentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 113428473
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-(2-amino-1-cyclopentylethyl)-1,1-dioxothiane-2-carboxamide
CID 106737660
(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820152
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
N-(1-chloro-3-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 114153050
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104521741
N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519277

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide (CID 104522465) is N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide is CC(CCCl)NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is SQVYPSDEUZNXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-8(5-6-11)12-10(13)9-4-2-3-7-16(9,14)15/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 267.78 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).