4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid

C12H16O3S — CID 66104160

IUPAC4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(CCO)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-9(6-7-13)16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9,13H,6-8H2,1H3,(H,14,15)
InChIKeyNVRSQYOHWNNPOL-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.39
Rot. Bonds6

About 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid

4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid (PubChem CID 66104160) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
PubChem CID66104160
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(CCO)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-9(6-7-13)16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9,13H,6-8H2,1H3,(H,14,15)
InChIKeyNVRSQYOHWNNPOL-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid (CID 66104160) is 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid is CC(CCO)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is NVRSQYOHWNNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(6-7-13)16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9,13H,6-8H2,1H3,(H,14,15).
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid?
4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 66104160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).