4-tert-butylsulfanyl-2-chlorobenzoic acid

C11H13ClO2S — CID 62944763

IUPAC4-tert-butylsulfanyl-2-chlorobenzoic acid
SMILESCC(C)(C)Sc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO2S/c1-11(2,3)15-7-4-5-8(10(13)14)9(12)6-7/h4-6H,1-3H3,(H,13,14)
InChIKeyFYXSSGOFPNYMQV-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.93
Rot. Bonds2

About 4-tert-butylsulfanyl-2-chlorobenzoic acid

4-tert-butylsulfanyl-2-chlorobenzoic acid (PubChem CID 62944763) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-tert-butylsulfanyl-2-chlorobenzoic acid
PubChem CID62944763
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name4-tert-butylsulfanyl-2-chlorobenzoic acid
SMILESCC(C)(C)Sc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO2S/c1-11(2,3)15-7-4-5-8(10(13)14)9(12)6-7/h4-6H,1-3H3,(H,13,14)
InChIKeyFYXSSGOFPNYMQV-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59058010
2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
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4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid
CID 107782660
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid
CID 67457593
CID 166085292
CID 166085292
2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
CID 107063650
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-2-chlorobenzoic acid?
The IUPAC name of 4-tert-butylsulfanyl-2-chlorobenzoic acid (CID 62944763) is 4-tert-butylsulfanyl-2-chlorobenzoic acid.
What is the SMILES notation for 4-tert-butylsulfanyl-2-chlorobenzoic acid?
The canonical SMILES for 4-tert-butylsulfanyl-2-chlorobenzoic acid is CC(C)(C)Sc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-tert-butylsulfanyl-2-chlorobenzoic acid?
The InChIKey is FYXSSGOFPNYMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-11(2,3)15-7-4-5-8(10(13)14)9(12)6-7/h4-6H,1-3H3,(H,13,14).
What are the key properties of 4-tert-butylsulfanyl-2-chlorobenzoic acid?
4-tert-butylsulfanyl-2-chlorobenzoic acid has a molecular weight of 244.74 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-2-chlorobenzoic acid is sourced from PubChem (CID 62944763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).