2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

C14H15ClN2O2S2 — CID 107297137

IUPAC2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(Cl)cc2n1CC1CCSC1
InChIInChI=1S/C14H15ClN2O2S2/c15-10-1-2-11-12(5-10)17(6-9-3-4-20-7-9)14(16-11)21-8-13(18)19/h1-2,5,9H,3-4,6-8H2,(H,18,19)
InChIKeyCJOXLRZMIIEAQX-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.62
Rot. Bonds5

About 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 107297137) has the molecular formula C14H15ClN2O2S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID107297137
Molecular FormulaC14H15ClN2O2S2
Molecular Weight342.87 g/mol
Exact Mass342.03
IUPAC Name2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(Cl)cc2n1CC1CCSC1
InChIInChI=1S/C14H15ClN2O2S2/c15-10-1-2-11-12(5-10)17(6-9-3-4-20-7-9)14(16-11)21-8-13(18)19/h1-2,5,9H,3-4,6-8H2,(H,18,19)
InChIKeyCJOXLRZMIIEAQX-UHFFFAOYSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 107297137) is 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2ccc(Cl)cc2n1CC1CCSC1.
What is the InChIKey of 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is CJOXLRZMIIEAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S2/c15-10-1-2-11-12(5-10)17(6-9-3-4-20-7-9)14(16-11)21-8-13(18)19/h1-2,5,9H,3-4,6-8H2,(H,18,19).
What are the key properties of 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 342.87 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107297137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).