N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide

C13H22ClNO3S — CID 113290261

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C1CCCCCCC1
InChIInChI=1S/C13H22ClNO3S/c14-11-8-19(17,18)9-12(11)15-13(16)10-6-4-2-1-3-5-7-10/h10-12H,1-9H2,(H,15,16)
InChIKeyJDJMEWZHILFGJK-UHFFFAOYSA-N
MW307.84 g/mol
LogP1.87
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide (PubChem CID 113290261) has the molecular formula C13H22ClNO3S and a molecular weight of 307.84 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
PubChem CID113290261
Molecular FormulaC13H22ClNO3S
Molecular Weight307.84 g/mol
Exact Mass307.10
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C1CCCCCCC1
InChIInChI=1S/C13H22ClNO3S/c14-11-8-19(17,18)9-12(11)15-13(16)10-6-4-2-1-3-5-7-10/h10-12H,1-9H2,(H,15,16)
InChIKeyJDJMEWZHILFGJK-UHFFFAOYSA-N
XLogP1.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.84
LogP ≤ 51.87
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-[(3S,4S)-4-(cyclohexanecarbonylamino)-1,1-dioxothiolan-3-yl]cyclohexanecarboxamide
CID 100825397
N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]cyclooctanecarboxamide
CID 97216677
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622347
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
CID 78910744
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106893127
N-[2-(cyclooctanecarbonylamino)cyclohexyl]cyclooctanecarboxamide
CID 171722262
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
N-(2-chlorocyclopentyl)-1,1-dioxothiolane-3-carboxamide
CID 106443963
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3262753
N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]cyclopropanecarboxamide
CID 95284678
2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
CID 130631308

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide (CID 113290261) is N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide is O=C(NC1CS(=O)(=O)CC1Cl)C1CCCCCCC1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide?
The InChIKey is JDJMEWZHILFGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3S/c14-11-8-19(17,18)9-12(11)15-13(16)10-6-4-2-1-3-5-7-10/h10-12H,1-9H2,(H,15,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide has a molecular weight of 307.84 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide is sourced from PubChem (CID 113290261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).