3-(cyclopropylmethoxymethylsulfanyl)benzoic acid

C12H14O3S — CID 106929059

IUPAC3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SCOCC2CC2)c1
InChIInChI=1S/C12H14O3S/c13-12(14)10-2-1-3-11(6-10)16-8-15-7-9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,13,14)
InChIKeyNRQWQRCOYGISLB-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.86
Rot. Bonds6

About 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid

3-(cyclopropylmethoxymethylsulfanyl)benzoic acid (PubChem CID 106929059) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
PubChem CID106929059
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SCOCC2CC2)c1
InChIInChI=1S/C12H14O3S/c13-12(14)10-2-1-3-11(6-10)16-8-15-7-9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,13,14)
InChIKeyNRQWQRCOYGISLB-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid?
The IUPAC name of 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid (CID 106929059) is 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid is O=C(O)c1cccc(SCOCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid?
The InChIKey is NRQWQRCOYGISLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-12(14)10-2-1-3-11(6-10)16-8-15-7-9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,13,14).
What are the key properties of 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid?
3-(cyclopropylmethoxymethylsulfanyl)benzoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethylsulfanyl)benzoic acid is sourced from PubChem (CID 106929059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).