3-(2-methylpropylsulfanyl)benzoic acid

C11H14O2S — CID 22487103

IUPAC3-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O2S/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyDTEKYVJSADRFQC-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.13
Rot. Bonds4

About 3-(2-methylpropylsulfanyl)benzoic acid

3-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 22487103) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)benzoic acid
PubChem CID22487103
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O2S/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyDTEKYVJSADRFQC-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

methyl 3-(2-methylpropylsulfanyl)benzoate
CID 118342668
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
CID 82365585
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
CID 82866066
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 64535093
3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 18007747

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 3-(2-methylpropylsulfanyl)benzoic acid (CID 22487103) is 3-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 3-(2-methylpropylsulfanyl)benzoic acid is CC(C)CSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is DTEKYVJSADRFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methylpropylsulfanyl)benzoic acid?
3-(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 3-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 22487103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).