(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid

C9H9ClO2S — CID 82048795

IUPAC(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO2S/c1-2-6(5-9(11)12)7-3-4-8(10)13-7/h3-5H,2H2,1H3,(H,11,12)/b6-5+
InChIKeyOHDQPHGLSTXRJC-AATRIKPKSA-N
MW216.69 g/mol
LogP3.28
Rot. Bonds3

About (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid

(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid (PubChem CID 82048795) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
PubChem CID82048795
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO2S/c1-2-6(5-9(11)12)7-3-4-8(10)13-7/h3-5H,2H2,1H3,(H,11,12)/b6-5+
InChIKeyOHDQPHGLSTXRJC-AATRIKPKSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid
CID 83957672
ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate
CID 170922496
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
N-(1-bromopropan-2-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 104556229
N-(1-aminopropan-2-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 119584872
5-chloro-N,N-bis(prop-2-enyl)thiophene-2-carboxamide
CID 25237569
methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
CID 11127694
(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid
CID 82294528
1-(5-chlorothiophen-2-yl)-3-(diethylamino)propan-1-one
CID 79017302
[2-(5-chlorothiophen-2-yl)-2-oxoethyl]carbamic acid
CID 89478549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid (CID 82048795) is (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(Cl)s1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid?
The InChIKey is OHDQPHGLSTXRJC-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-2-6(5-9(11)12)7-3-4-8(10)13-7/h3-5H,2H2,1H3,(H,11,12)/b6-5+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid?
(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid has a molecular weight of 216.69 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid is sourced from PubChem (CID 82048795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).