2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid

C10H12O2S3 — CID 12716629

IUPAC2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SC(CS)CS
InChIInChI=1S/C10H12O2S3/c11-10(12)8-3-1-2-4-9(8)15-7(5-13)6-14/h1-4,7,13-14H,5-6H2,(H,11,12)
InChIKeyTUBHGWIUAQEJEK-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.71
Rot. Bonds5

About 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid

2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid (PubChem CID 12716629) has the molecular formula C10H12O2S3 and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
PubChem CID12716629
Molecular FormulaC10H12O2S3
Molecular Weight260.40 g/mol
Exact Mass260.00
IUPAC Name2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SC(CS)CS
InChIInChI=1S/C10H12O2S3/c11-10(12)8-3-1-2-4-9(8)15-7(5-13)6-14/h1-4,7,13-14H,5-6H2,(H,11,12)
InChIKeyTUBHGWIUAQEJEK-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 175915427
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-sulfanylbenzoic acid
CID 5443

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid?
The IUPAC name of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid (CID 12716629) is 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid?
The canonical SMILES for 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid is O=C(O)c1ccccc1SC(CS)CS.
What is the InChIKey of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid?
The InChIKey is TUBHGWIUAQEJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S3/c11-10(12)8-3-1-2-4-9(8)15-7(5-13)6-14/h1-4,7,13-14H,5-6H2,(H,11,12).
What are the key properties of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid?
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid has a molecular weight of 260.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid is sourced from PubChem (CID 12716629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).