4-chloro-N-(1,1-dioxothian-3-yl)butanamide

C9H16ClNO3S — CID 63923315

IUPAC4-chloro-N-(1,1-dioxothian-3-yl)butanamide
SMILESO=C(CCCCl)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO3S/c10-5-1-4-9(12)11-8-3-2-6-15(13,14)7-8/h8H,1-7H2,(H,11,12)
InChIKeyNQUTWSPEPDVUML-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.70
Rot. Bonds4

About 4-chloro-N-(1,1-dioxothian-3-yl)butanamide

4-chloro-N-(1,1-dioxothian-3-yl)butanamide (PubChem CID 63923315) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothian-3-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothian-3-yl)butanamide
PubChem CID63923315
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name4-chloro-N-(1,1-dioxothian-3-yl)butanamide
SMILESO=C(CCCCl)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO3S/c10-5-1-4-9(12)11-8-3-2-6-15(13,14)7-8/h8H,1-7H2,(H,11,12)
InChIKeyNQUTWSPEPDVUML-UHFFFAOYSA-N
XLogP0.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.70
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

4-cyclopentyl-N-(1,1-dioxothian-3-yl)butanamide
CID 71994756
N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
4-chloro-N-cyclopropylbutanamide
CID 5152347
7-amino-N-(1,1-dioxothiolan-3-yl)heptanamide
CID 24710783
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
5-chloro-N-cyclooctylpentanamide
CID 28733608
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-cyclohexyl-2-[(1,1-dioxothian-3-yl)amino]acetamide
CID 63921753
4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 63922384
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide
CID 81168499

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothian-3-yl)butanamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothian-3-yl)butanamide (CID 63923315) is 4-chloro-N-(1,1-dioxothian-3-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothian-3-yl)butanamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothian-3-yl)butanamide is O=C(CCCCl)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothian-3-yl)butanamide?
The InChIKey is NQUTWSPEPDVUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c10-5-1-4-9(12)11-8-3-2-6-15(13,14)7-8/h8H,1-7H2,(H,11,12).
What are the key properties of 4-chloro-N-(1,1-dioxothian-3-yl)butanamide?
4-chloro-N-(1,1-dioxothian-3-yl)butanamide has a molecular weight of 253.75 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothian-3-yl)butanamide is sourced from PubChem (CID 63923315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).