3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid

C16H12O3S2 — CID 63641124

IUPAC3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H12O3S2/c17-16(18)15-13(7-8-20-15)10-21(19)14-6-5-11-3-1-2-4-12(11)9-14/h1-9H,10H2,(H,17,18)
InChIKeyPWIUYANFAZZWOR-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.91
Rot. Bonds4

About 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid

3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid (PubChem CID 63641124) has the molecular formula C16H12O3S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid
PubChem CID63641124
Molecular FormulaC16H12O3S2
Molecular Weight316.40 g/mol
Exact Mass316.02
IUPAC Name3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H12O3S2/c17-16(18)15-13(7-8-20-15)10-21(19)14-6-5-11-3-1-2-4-12(11)9-14/h1-9H,10H2,(H,17,18)
InChIKeyPWIUYANFAZZWOR-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid (CID 63641124) is 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1CS(=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The InChIKey is PWIUYANFAZZWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S2/c17-16(18)15-13(7-8-20-15)10-21(19)14-6-5-11-3-1-2-4-12(11)9-14/h1-9H,10H2,(H,17,18).
What are the key properties of 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid?
3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63641124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).