3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

C12H12ClN3OS — CID 115470047

IUPAC3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESO=C1NCCCC1n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClN3OS/c13-7-3-4-8-10(6-7)16(12(18)15-8)9-2-1-5-14-11(9)17/h3-4,6,9H,1-2,5H2,(H,14,17)(H,15,18)
InChIKeyKZCYSMMRHJYIHO-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.80
Rot. Bonds1

About 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (PubChem CID 115470047) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
PubChem CID115470047
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESO=C1NCCCC1n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClN3OS/c13-7-3-4-8-10(6-7)16(12(18)15-8)9-2-1-5-14-11(9)17/h3-4,6,9H,1-2,5H2,(H,14,17)(H,15,18)
InChIKeyKZCYSMMRHJYIHO-UHFFFAOYSA-N
XLogP2.80
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The IUPAC name of 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (CID 115470047) is 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.
What is the SMILES notation for 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The canonical SMILES for 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is O=C1NCCCC1n1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The InChIKey is KZCYSMMRHJYIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c13-7-3-4-8-10(6-7)16(12(18)15-8)9-2-1-5-14-11(9)17/h3-4,6,9H,1-2,5H2,(H,14,17)(H,15,18).
What are the key properties of 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one has a molecular weight of 281.77 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is sourced from PubChem (CID 115470047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).