2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid

C13H10ClNO2S2 — CID 901974

IUPAC2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S2/c14-9-3-5-10(6-4-9)19-13-11(2-1-7-15-13)18-8-12(16)17/h1-7H,8H2,(H,16,17)
InChIKeyAEURKIVOHDGFCS-UHFFFAOYSA-N
MW311.82 g/mol
LogP4.06
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid

2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid (PubChem CID 901974) has the molecular formula C13H10ClNO2S2 and a molecular weight of 311.82 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid
PubChem CID901974
Molecular FormulaC13H10ClNO2S2
Molecular Weight311.82 g/mol
Exact Mass310.98
IUPAC Name2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S2/c14-9-3-5-10(6-4-9)19-13-11(2-1-7-15-13)18-8-12(16)17/h1-7H,8H2,(H,16,17)
InChIKeyAEURKIVOHDGFCS-UHFFFAOYSA-N
XLogP4.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Pyridin-2-ylsulfanyl)-acetic acid
CID 654661
3-(Pyridin-2-ylsulfanyl)propanoic acid
CID 2767905
2-((4-Chlorophenyl)sulfonyl)pyridine
CID 699459
2-((5-Chloro-2-pyridinyl)thio)ethanol
CID 2774937
2-(4-Chlorophenyl)sulfanylpyridine;hydrochloride
CID 23723186
2-(((4-Chlorophenyl)thio)methyl)pyridine, hydrochloride
CID 12953288
4-Chlorophenyl pyridin-2-yl sulfide
CID 820416
4-chloro-N-[2-(2-pyridinylthio)ethyl]benzenesulfonamide
CID 2059860
3-[(4-Chlorophenyl)sulfinylmethyl]pyridine;oxalic acid
CID 52944125
3-[(4-Chlorophenyl)sulfonylmethyl]pyridine;oxalic acid
CID 52949014
2-Chloro-5-(phenylthio)pyridine
CID 11195397
(S)-2-(Pyridin-2-ylsulfanyl)-propionic acid
CID 40560276

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid (CID 901974) is 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid is O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid?
The InChIKey is AEURKIVOHDGFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S2/c14-9-3-5-10(6-4-9)19-13-11(2-1-7-15-13)18-8-12(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid?
2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid has a molecular weight of 311.82 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 901974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).