3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid

C17H16O2S2 — CID 76996239

IUPAC3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H16O2S2/c18-17(19)7-4-12-8-16(20-10-12)11-21-15-6-5-13-2-1-3-14(13)9-15/h4-10H,1-3,11H2,(H,18,19)
InChIKeyYVDDAKIAOACEME-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.63
Rot. Bonds5

About 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid

3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76996239) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76996239
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H16O2S2/c18-17(19)7-4-12-8-16(20-10-12)11-21-15-6-5-13-2-1-3-14(13)9-15/h4-10H,1-3,11H2,(H,18,19)
InChIKeyYVDDAKIAOACEME-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 76996239) is 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CSc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is YVDDAKIAOACEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c18-17(19)7-4-12-8-16(20-10-12)11-21-15-6-5-13-2-1-3-14(13)9-15/h4-10H,1-3,11H2,(H,18,19).
What are the key properties of 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 316.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76996239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).