2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol

C12H16O4S — CID 161282973

IUPAC2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
SMILESCCCS.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C3H8S/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);4H,2-3H2,1H3
InChIKeyVFIJIZLNRLYZNZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.72
Rot. Bonds3

About 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol

2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol (PubChem CID 161282973) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
PubChem CID161282973
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
SMILESCCCS.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C3H8S/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);4H,2-3H2,1H3
InChIKeyVFIJIZLNRLYZNZ-UHFFFAOYSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174884619
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CID 161399193
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CID 174390462
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
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CID 175270418
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CID 158390128
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
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CID 174662181

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol (CID 161282973) is 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol is CCCS.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol?
The InChIKey is VFIJIZLNRLYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C3H8S/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);4H,2-3H2,1H3.
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol?
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol has a molecular weight of 256.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol is sourced from PubChem (CID 161282973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).