2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid

C12H16O4S — CID 81309040

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(SCC(C)CO)c1
InChIInChI=1S/C12H16O4S/c1-8(6-13)7-17-11-5-9(16-2)3-4-10(11)12(14)15/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyKPZOKJXGGNLIHD-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.11
Rot. Bonds6

About 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid (PubChem CID 81309040) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
PubChem CID81309040
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(SCC(C)CO)c1
InChIInChI=1S/C12H16O4S/c1-8(6-13)7-17-11-5-9(16-2)3-4-10(11)12(14)15/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyKPZOKJXGGNLIHD-UHFFFAOYSA-N
XLogP2.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
CID 113499352
4-methoxy-2-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 81303543
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid (CID 81309040) is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(SCC(C)CO)c1.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid?
The InChIKey is KPZOKJXGGNLIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8(6-13)7-17-11-5-9(16-2)3-4-10(11)12(14)15/h3-5,8,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid?
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid is sourced from PubChem (CID 81309040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).