2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid

C17H16O3S — CID 81301525

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H16O3S/c1-20-13-6-8-15(17(18)19)16(10-13)21-14-7-5-11-3-2-4-12(11)9-14/h5-10H,2-4H2,1H3,(H,18,19)
InChIKeyZMMBLTNPYQWWEP-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.03
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid (PubChem CID 81301525) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
PubChem CID81301525
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H16O3S/c1-20-13-6-8-15(17(18)19)16(10-13)21-14-7-5-11-3-2-4-12(11)9-14/h5-10H,2-4H2,1H3,(H,18,19)
InChIKeyZMMBLTNPYQWWEP-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid
CID 142031405
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
CID 81309184
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]ethanone
CID 43330702
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51184678
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
CID 60730756

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid (CID 81301525) is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Sc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid?
The InChIKey is ZMMBLTNPYQWWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-13-6-8-15(17(18)19)16(10-13)21-14-7-5-11-3-2-4-12(11)9-14/h5-10H,2-4H2,1H3,(H,18,19).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid?
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid is sourced from PubChem (CID 81301525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).