N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide

C11H20ClNO3S — CID 104522379

IUPACN-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(CCCl)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20ClNO3S/c1-9(5-6-12)8-13-11(14)10-4-2-3-7-17(10,15)16/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyWVFCMOZASNYLAX-UHFFFAOYSA-N
MW281.81 g/mol
LogP1.33
Rot. Bonds5

About N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide

N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104522379) has the molecular formula C11H20ClNO3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104522379
Molecular FormulaC11H20ClNO3S
Molecular Weight281.81 g/mol
Exact Mass281.09
IUPAC NameN-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(CCCl)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20ClNO3S/c1-9(5-6-12)8-13-11(14)10-4-2-3-7-17(10,15)16/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyWVFCMOZASNYLAX-UHFFFAOYSA-N
XLogP1.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 51.33
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-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiolane-2-carboxamide
CID 164654059
N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519277
N-(2-aminopropyl)-1,1-dioxothiolane-2-carboxamide
CID 164655113
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
CID 104520201
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(4-chloro-2-methylbutyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107184110
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(4-chloro-2-methylbutyl)cycloheptanamine
CID 82936912
N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 114178123

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide (CID 104522379) is N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide is CC(CCCl)CNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is WVFCMOZASNYLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c1-9(5-6-12)8-13-11(14)10-4-2-3-7-17(10,15)16/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide?
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 281.81 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).