2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine

C11H17ClN2S2 — CID 61419378

IUPAC2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESNCC(c1ccc(Cl)s1)N1CCCSCC1
InChIInChI=1S/C11H17ClN2S2/c12-11-3-2-10(16-11)9(8-13)14-4-1-6-15-7-5-14/h2-3,9H,1,4-8,13H2
InChIKeyKQIVQRYYOCESFS-UHFFFAOYSA-N
MW276.86 g/mol
LogP2.84
Rot. Bonds3

About 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine

2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine (PubChem CID 61419378) has the molecular formula C11H17ClN2S2 and a molecular weight of 276.86 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
PubChem CID61419378
Molecular FormulaC11H17ClN2S2
Molecular Weight276.86 g/mol
Exact Mass276.05
IUPAC Name2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESNCC(c1ccc(Cl)s1)N1CCCSCC1
InChIInChI=1S/C11H17ClN2S2/c12-11-3-2-10(16-11)9(8-13)14-4-1-6-15-7-5-14/h2-3,9H,1,4-8,13H2
InChIKeyKQIVQRYYOCESFS-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.86
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine (CID 61419378) is 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine is NCC(c1ccc(Cl)s1)N1CCCSCC1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The InChIKey is KQIVQRYYOCESFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S2/c12-11-3-2-10(16-11)9(8-13)14-4-1-6-15-7-5-14/h2-3,9H,1,4-8,13H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine has a molecular weight of 276.86 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 61419378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).