1-benzhydrylsulfanylcyclopropane-1-carboxylic acid

C17H16O2S — CID 59639403

IUPAC1-benzhydrylsulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(SC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C17H16O2S/c18-16(19)17(11-12-17)20-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19)
InChIKeyIMIQLCLGZVJRSX-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.13
Rot. Bonds5

About 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid

1-benzhydrylsulfanylcyclopropane-1-carboxylic acid (PubChem CID 59639403) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-benzhydrylsulfanylcyclopropane-1-carboxylic acid
PubChem CID59639403
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name1-benzhydrylsulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(SC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C17H16O2S/c18-16(19)17(11-12-17)20-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19)
InChIKeyIMIQLCLGZVJRSX-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid (CID 59639403) is 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid is O=C(O)C1(SC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid?
The InChIKey is IMIQLCLGZVJRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c18-16(19)17(11-12-17)20-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19).
What are the key properties of 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid?
1-benzhydrylsulfanylcyclopropane-1-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylsulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59639403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).