2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid

C15H11FO3S2 — CID 18170906

IUPAC2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(=O)/C=C/c2cccs2)cc1F
InChIInChI=1S/C15H11FO3S2/c16-12-8-10(3-6-14(12)21-9-15(18)19)13(17)5-4-11-2-1-7-20-11/h1-8H,9H2,(H,18,19)/b5-4+
InChIKeyFAVLCPNBZNCYLK-SNAWJCMRSA-N
MW322.38 g/mol
LogP3.96
Rot. Bonds6

About 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid

2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid (PubChem CID 18170906) has the molecular formula C15H11FO3S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid
PubChem CID18170906
Molecular FormulaC15H11FO3S2
Molecular Weight322.38 g/mol
Exact Mass322.01
IUPAC Name2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(=O)/C=C/c2cccs2)cc1F
InChIInChI=1S/C15H11FO3S2/c16-12-8-10(3-6-14(12)21-9-15(18)19)13(17)5-4-11-2-1-7-20-11/h1-8H,9H2,(H,18,19)/b5-4+
InChIKeyFAVLCPNBZNCYLK-SNAWJCMRSA-N
XLogP3.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid
CID 18291707
2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
CID 18131676
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
(E)-1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 6211488
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 122396275
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid (CID 18170906) is 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C(=O)/C=C/c2cccs2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid?
The InChIKey is FAVLCPNBZNCYLK-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H11FO3S2/c16-12-8-10(3-6-14(12)21-9-15(18)19)13(17)5-4-11-2-1-7-20-11/h1-8H,9H2,(H,18,19)/b5-4+.
What are the key properties of 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid?
2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid has a molecular weight of 322.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 18170906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).