2-tert-butylsulfanylbenzoic acid

C11H14O2S — CID 804107

IUPAC2-tert-butylsulfanylbenzoic acid
SMILESCC(C)(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C11H14O2S/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyDNHZXAWPEMAWPW-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.28
Rot. Bonds2

About 2-tert-butylsulfanylbenzoic acid

2-tert-butylsulfanylbenzoic acid (PubChem CID 804107) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-tert-butylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-tert-butylsulfanylbenzoic acid
PubChem CID804107
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-tert-butylsulfanylbenzoic acid
SMILESCC(C)(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C11H14O2S/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyDNHZXAWPEMAWPW-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylbenzoic acid?
The IUPAC name of 2-tert-butylsulfanylbenzoic acid (CID 804107) is 2-tert-butylsulfanylbenzoic acid.
What is the SMILES notation for 2-tert-butylsulfanylbenzoic acid?
The canonical SMILES for 2-tert-butylsulfanylbenzoic acid is CC(C)(C)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-tert-butylsulfanylbenzoic acid?
The InChIKey is DNHZXAWPEMAWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13).
What are the key properties of 2-tert-butylsulfanylbenzoic acid?
2-tert-butylsulfanylbenzoic acid has a molecular weight of 210.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylbenzoic acid is sourced from PubChem (CID 804107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).