5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide

C10H18ClNO3S — CID 61058012

IUPAC5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide
SMILESO=C(CCCCCl)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18ClNO3S/c11-5-2-1-3-10(13)12-7-9-4-6-16(14,15)8-9/h9H,1-8H2,(H,12,13)
InChIKeyVMMDNSHZGQMKEX-UHFFFAOYSA-N
MW267.78 g/mol
LogP0.95
Rot. Bonds6

About 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide

5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide (PubChem CID 61058012) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide.

Molecular Properties

Compound Name5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide
PubChem CID61058012
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC Name5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide
SMILESO=C(CCCCCl)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18ClNO3S/c11-5-2-1-3-10(13)12-7-9-4-6-16(14,15)8-9/h9H,1-8H2,(H,12,13)
InChIKeyVMMDNSHZGQMKEX-UHFFFAOYSA-N
XLogP0.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 50.95
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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Related Compounds

N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)-2-methylbutanamide
CID 16422067
N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)pentanamide
CID 16415827
N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)hexanamide
CID 17593454
N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)-3-methylbutanamide
CID 17601275
4-chloro-N-(1,1-dioxothiolan-3-yl)butanamide
CID 20120063
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 21179627
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-3-methylbutanamide
CID 25871512
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-3-methylbutanamide
CID 25871514
N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-methylbutanamide
CID 25871516
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-methylbutanamide
CID 25871518
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide
CID 40900470
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]hexanamide
CID 40900471

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide?
The IUPAC name of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide (CID 61058012) is 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide.
What is the SMILES notation for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide?
The canonical SMILES for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide is O=C(CCCCCl)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide?
The InChIKey is VMMDNSHZGQMKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c11-5-2-1-3-10(13)12-7-9-4-6-16(14,15)8-9/h9H,1-8H2,(H,12,13).
What are the key properties of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide?
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide has a molecular weight of 267.78 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide is sourced from PubChem (CID 61058012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).