2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine

C16H20ClNS2 — CID 63538576

IUPAC2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine
SMILESCC(C)(C)c1ccc(SC(CN)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H20ClNS2/c1-16(2,3)11-4-6-12(7-5-11)19-14(10-18)13-8-9-15(17)20-13/h4-9,14H,10,18H2,1-3H3
InChIKeyHHLUEMTXLNHBBC-UHFFFAOYSA-N
MW325.93 g/mol
LogP5.49
Rot. Bonds4

About 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine

2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 63538576) has the molecular formula C16H20ClNS2 and a molecular weight of 325.93 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine
PubChem CID63538576
Molecular FormulaC16H20ClNS2
Molecular Weight325.93 g/mol
Exact Mass325.07
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine
SMILESCC(C)(C)c1ccc(SC(CN)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H20ClNS2/c1-16(2,3)11-4-6-12(7-5-11)19-14(10-18)13-8-9-15(17)20-13/h4-9,14H,10,18H2,1-3H3
InChIKeyHHLUEMTXLNHBBC-UHFFFAOYSA-N
XLogP5.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.93
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine (CID 63538576) is 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine is CC(C)(C)c1ccc(SC(CN)c2ccc(Cl)s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is HHLUEMTXLNHBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS2/c1-16(2,3)11-4-6-12(7-5-11)19-14(10-18)13-8-9-15(17)20-13/h4-9,14H,10,18H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine?
2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 325.93 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 63538576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).