2-methyl-4-propan-2-ylsulfanylbenzoic acid

C11H14O2S — CID 81293778

IUPAC2-methyl-4-propan-2-ylsulfanylbenzoic acid
SMILESCc1cc(SC(C)C)ccc1C(=O)O
InChIInChI=1S/C11H14O2S/c1-7(2)14-9-4-5-10(11(12)13)8(3)6-9/h4-7H,1-3H3,(H,12,13)
InChIKeyHSASKPVDMOCMGN-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.19
Rot. Bonds3

About 2-methyl-4-propan-2-ylsulfanylbenzoic acid

2-methyl-4-propan-2-ylsulfanylbenzoic acid (PubChem CID 81293778) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-propan-2-ylsulfanylbenzoic acid
PubChem CID81293778
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-methyl-4-propan-2-ylsulfanylbenzoic acid
SMILESCc1cc(SC(C)C)ccc1C(=O)O
InChIInChI=1S/C11H14O2S/c1-7(2)14-9-4-5-10(11(12)13)8(3)6-9/h4-7H,1-3H3,(H,12,13)
InChIKeyHSASKPVDMOCMGN-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 81293487
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2-methyl-4-propan-2-ylbenzoic acid
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2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
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1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone
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4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
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bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
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2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
CID 63649360
CID 162313209
CID 162313209
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-methyl-4-propan-2-ylsulfanylbenzoic acid (CID 81293778) is 2-methyl-4-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-4-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-methyl-4-propan-2-ylsulfanylbenzoic acid is Cc1cc(SC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-propan-2-ylsulfanylbenzoic acid?
The InChIKey is HSASKPVDMOCMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-7(2)14-9-4-5-10(11(12)13)8(3)6-9/h4-7H,1-3H3,(H,12,13).
What are the key properties of 2-methyl-4-propan-2-ylsulfanylbenzoic acid?
2-methyl-4-propan-2-ylsulfanylbenzoic acid has a molecular weight of 210.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 81293778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).