5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid

C12H16O5S — CID 79671982

IUPAC5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
SMILESCOc1ccc(CSCC(O)CO)cc1C(=O)O
InChIInChI=1S/C12H16O5S/c1-17-11-3-2-8(4-10(11)12(15)16)6-18-7-9(14)5-13/h2-4,9,13-14H,5-7H2,1H3,(H,15,16)
InChIKeyDOXDHRZXGUNICK-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.98
Rot. Bonds7

About 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid

5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid (PubChem CID 79671982) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
PubChem CID79671982
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
SMILESCOc1ccc(CSCC(O)CO)cc1C(=O)O
InChIInChI=1S/C12H16O5S/c1-17-11-3-2-8(4-10(11)12(15)16)6-18-7-9(14)5-13/h2-4,9,13-14H,5-7H2,1H3,(H,15,16)
InChIKeyDOXDHRZXGUNICK-UHFFFAOYSA-N
XLogP0.98
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-2-methoxybenzoic acid
CID 20721149
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79682242
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 106794296
2-methoxy-5-(methylsulfonylmethyl)benzoic acid
CID 18464653
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 102926001
5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 65339197
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid (CID 79671982) is 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid is COc1ccc(CSCC(O)CO)cc1C(=O)O.
What is the InChIKey of 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
The InChIKey is DOXDHRZXGUNICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-17-11-3-2-8(4-10(11)12(15)16)6-18-7-9(14)5-13/h2-4,9,13-14H,5-7H2,1H3,(H,15,16).
What are the key properties of 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid?
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid has a molecular weight of 272.32 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid is sourced from PubChem (CID 79671982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).