4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid

C12H16O4S — CID 106794296

IUPAC4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
SMILESCOc1cc(CSCCCO)ccc1C(=O)O
InChIInChI=1S/C12H16O4S/c1-16-11-7-9(8-17-6-2-5-13)3-4-10(11)12(14)15/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyYKYWXLRNEIDBDT-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.01
Rot. Bonds7

About 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid

4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid (PubChem CID 106794296) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
PubChem CID106794296
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
SMILESCOc1cc(CSCCCO)ccc1C(=O)O
InChIInChI=1S/C12H16O4S/c1-16-11-7-9(8-17-6-2-5-13)3-4-10(11)12(14)15/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyYKYWXLRNEIDBDT-UHFFFAOYSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.01
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

4-ethyl-2-methoxybenzoic acid
CID 18687349
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926159
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794290
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
2-methoxy-4-[3-(2-methoxyethoxy)propoxymethyl]benzoic acid
CID 106794181

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
The IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid (CID 106794296) is 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid is COc1cc(CSCCCO)ccc1C(=O)O.
What is the InChIKey of 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
The InChIKey is YKYWXLRNEIDBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-16-11-7-9(8-17-6-2-5-13)3-4-10(11)12(14)15/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid is sourced from PubChem (CID 106794296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).