N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide

C10H18ClNO3S — CID 40900470

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C10H18ClNO3S/c1-2-3-4-5-10(13)12-9-7-16(14,15)6-8(9)11/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyZAWCOMDWKMALGL-DTWKUNHWSA-N
MW267.78 g/mol
LogP1.09
Rot. Bonds5

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide (PubChem CID 40900470) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide
PubChem CID40900470
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C10H18ClNO3S/c1-2-3-4-5-10(13)12-9-7-16(14,15)6-8(9)11/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyZAWCOMDWKMALGL-DTWKUNHWSA-N
XLogP1.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide (CID 40900470) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide is CCCCCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide?
The InChIKey is ZAWCOMDWKMALGL-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-2-3-4-5-10(13)12-9-7-16(14,15)6-8(9)11/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide has a molecular weight of 267.78 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide is sourced from PubChem (CID 40900470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).