4-(2-methylpropylsulfanyl)benzoic acid

C11H14O2S — CID 16793794

IUPAC4-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O2S/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyDOFFVDSZGLBUGA-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.13
Rot. Bonds4

About 4-(2-methylpropylsulfanyl)benzoic acid

4-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 16793794) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylpropylsulfanyl)benzoic acid
PubChem CID16793794
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O2S/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyDOFFVDSZGLBUGA-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
N'-hydroxy-4-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 43125829
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925
4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
CID 138533167
ethane-1,1-diol;terephthalic acid
CID 68971815
terephthalic acid;dihydrofluoride
CID 70485309
4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43242280
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 4-(2-methylpropylsulfanyl)benzoic acid (CID 16793794) is 4-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 4-(2-methylpropylsulfanyl)benzoic acid is CC(C)CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is DOFFVDSZGLBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-methylpropylsulfanyl)benzoic acid?
4-(2-methylpropylsulfanyl)benzoic acid has a molecular weight of 210.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 16793794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).