2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine

C11H18ClNS2 — CID 62578252

IUPAC2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCCCSCCNCc1ccc(Cl)s1
InChIInChI=1S/C11H18ClNS2/c1-2-3-7-14-8-6-13-9-10-4-5-11(12)15-10/h4-5,13H,2-3,6-9H2,1H3
InChIKeyYQACSIBGALTDGP-UHFFFAOYSA-N
MW263.86 g/mol
LogP4.02
Rot. Bonds8

About 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine

2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine (PubChem CID 62578252) has the molecular formula C11H18ClNS2 and a molecular weight of 263.86 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
PubChem CID62578252
Molecular FormulaC11H18ClNS2
Molecular Weight263.86 g/mol
Exact Mass263.06
IUPAC Name2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCCCSCCNCc1ccc(Cl)s1
InChIInChI=1S/C11H18ClNS2/c1-2-3-7-14-8-6-13-9-10-4-5-11(12)15-10/h4-5,13H,2-3,6-9H2,1H3
InChIKeyYQACSIBGALTDGP-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712
N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615198
N-[(5-chlorothiophen-2-yl)methyl]-2-(furan-2-ylmethylsulfanyl)ethanamine
CID 60690550
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propylethane-1,2-diamine
CID 62559997
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106495878
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 62581043
2-(2-chloroethoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 65023787
N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine
CID 104806987
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092599

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine (CID 62578252) is 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine is CCCCSCCNCc1ccc(Cl)s1.
What is the InChIKey of 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The InChIKey is YQACSIBGALTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS2/c1-2-3-7-14-8-6-13-9-10-4-5-11(12)15-10/h4-5,13H,2-3,6-9H2,1H3.
What are the key properties of 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine has a molecular weight of 263.86 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 62578252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).