(E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine

C8H10ClNS — CID 63970113

IUPAC(E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine
SMILESNCC/C=C/c1ccc(Cl)s1
InChIInChI=1S/C8H10ClNS/c9-8-5-4-7(11-8)3-1-2-6-10/h1,3-5H,2,6,10H2/b3-1+
InChIKeyCXSPUANGHDWBGN-HNQUOIGGSA-N
MW187.70 g/mol
LogP2.76
Rot. Bonds3

About (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine

(E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine (PubChem CID 63970113) has the molecular formula C8H10ClNS and a molecular weight of 187.70 g/mol. Its IUPAC name is (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine
PubChem CID63970113
Molecular FormulaC8H10ClNS
Molecular Weight187.70 g/mol
Exact Mass187.02
IUPAC Name(E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine
SMILESNCC/C=C/c1ccc(Cl)s1
InChIInChI=1S/C8H10ClNS/c9-8-5-4-7(11-8)3-1-2-6-10/h1,3-5H,2,6,10H2/b3-1+
InChIKeyCXSPUANGHDWBGN-HNQUOIGGSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 49899
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CID 49890
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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine (CID 63970113) is (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine is NCC/C=C/c1ccc(Cl)s1.
What is the InChIKey of (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine?
The InChIKey is CXSPUANGHDWBGN-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H10ClNS/c9-8-5-4-7(11-8)3-1-2-6-10/h1,3-5H,2,6,10H2/b3-1+.
What are the key properties of (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine?
(E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine has a molecular weight of 187.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chlorothiophen-2-yl)but-3-en-1-amine is sourced from PubChem (CID 63970113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).