2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid

C14H20O4S — CID 107262223

IUPAC2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
SMILESCCCCOCC(O)CSc1ccccc1C(=O)O
InChIInChI=1S/C14H20O4S/c1-2-3-8-18-9-11(15)10-19-13-7-5-4-6-12(13)14(16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyUVMCRGXXKWEQEW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.65
Rot. Bonds9

About 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid

2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid (PubChem CID 107262223) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
PubChem CID107262223
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
SMILESCCCCOCC(O)CSc1ccccc1C(=O)O
InChIInChI=1S/C14H20O4S/c1-2-3-8-18-9-11(15)10-19-13-7-5-4-6-12(13)14(16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyUVMCRGXXKWEQEW-UHFFFAOYSA-N
XLogP2.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
CID 63929597
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262244
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 107264134
2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
CID 11472217
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
CID 23618020
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 638981
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
The IUPAC name of 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid (CID 107262223) is 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid is CCCCOCC(O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
The InChIKey is UVMCRGXXKWEQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-2-3-8-18-9-11(15)10-19-13-7-5-4-6-12(13)14(16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid is sourced from PubChem (CID 107262223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).