methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate

C9H9ClO2S — CID 11127694

IUPACmethyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO2S/c1-6(5-9(11)12-2)7-3-4-8(10)13-7/h3-5H,1-2H3/b6-5+
InChIKeyPWHMHVIPVFIEDT-AATRIKPKSA-N
MW216.69 g/mol
LogP2.98
Rot. Bonds2

About methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate

methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate (PubChem CID 11127694) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
PubChem CID11127694
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Namemethyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO2S/c1-6(5-9(11)12-2)7-3-4-8(10)13-7/h3-5H,1-2H3/b6-5+
InChIKeyPWHMHVIPVFIEDT-AATRIKPKSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate
CID 82543525
(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid
CID 87716239
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
CID 82048795
methyl 2-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 10060402
ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate
CID 170922496
methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate
CID 116919231
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid
CID 82294528
5-chlorothiophene-2-carbonyl fluoride
CID 119084238
methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate
CID 43414169
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate?
The IUPAC name of methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate (CID 11127694) is methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate is COC(=O)/C=C(\C)c1ccc(Cl)s1.
What is the InChIKey of methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate?
The InChIKey is PWHMHVIPVFIEDT-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-6(5-9(11)12-2)7-3-4-8(10)13-7/h3-5H,1-2H3/b6-5+.
What are the key properties of methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate?
methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate has a molecular weight of 216.69 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate is sourced from PubChem (CID 11127694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).