3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid

C19H21ClO3S — CID 11962435

IUPAC3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(SCc2ccc(Cl)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H21ClO3S/c1-11-15(24-10-12-5-7-13(20)8-6-12)9-14(19(2,3)4)17(21)16(11)18(22)23/h5-9,21H,10H2,1-4H3,(H,22,23)
InChIKeyBTIUYUUVQQZVPI-UHFFFAOYSA-N
MW364.89 g/mol
LogP5.64
Rot. Bonds4

About 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid

3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid (PubChem CID 11962435) has the molecular formula C19H21ClO3S and a molecular weight of 364.89 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
PubChem CID11962435
Molecular FormulaC19H21ClO3S
Molecular Weight364.89 g/mol
Exact Mass364.09
IUPAC Name3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(SCc2ccc(Cl)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H21ClO3S/c1-11-15(24-10-12-5-7-13(20)8-6-12)9-14(19(2,3)4)17(21)16(11)18(22)23/h5-9,21H,10H2,1-4H3,(H,22,23)
InChIKeyBTIUYUUVQQZVPI-UHFFFAOYSA-N
XLogP5.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.89
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid?
The IUPAC name of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid (CID 11962435) is 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid?
The canonical SMILES for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid is Cc1c(SCc2ccc(Cl)cc2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid?
The InChIKey is BTIUYUUVQQZVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3S/c1-11-15(24-10-12-5-7-13(20)8-6-12)9-14(19(2,3)4)17(21)16(11)18(22)23/h5-9,21H,10H2,1-4H3,(H,22,23).
What are the key properties of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid?
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid has a molecular weight of 364.89 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 11962435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).