N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide

C11H18ClNO3S2 — CID 83135920

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H18ClNO3S2/c12-9-6-18(15,16)7-10(9)13-11(14)5-8-1-3-17-4-2-8/h8-10H,1-7H2,(H,13,14)
InChIKeyWDVNABQFABQQES-UHFFFAOYSA-N
MW311.86 g/mol
LogP1.04
Rot. Bonds3

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide (PubChem CID 83135920) has the molecular formula C11H18ClNO3S2 and a molecular weight of 311.86 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide
PubChem CID83135920
Molecular FormulaC11H18ClNO3S2
Molecular Weight311.86 g/mol
Exact Mass311.04
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H18ClNO3S2/c12-9-6-18(15,16)7-10(9)13-11(14)5-8-1-3-17-4-2-8/h8-10H,1-7H2,(H,13,14)
InChIKeyWDVNABQFABQQES-UHFFFAOYSA-N
XLogP1.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
CID 78910744
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62370839
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate
CID 71849560
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 66260988
N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
CID 78910750
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
CID 63872554
2-cyclohexyl-N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]acetamide
CID 95313255
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide (CID 83135920) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide?
The InChIKey is WDVNABQFABQQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3S2/c12-9-6-18(15,16)7-10(9)13-11(14)5-8-1-3-17-4-2-8/h8-10H,1-7H2,(H,13,14).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide has a molecular weight of 311.86 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83135920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).