2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine

C13H28N2S2 — CID 107454162

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine
SMILESCCSCCC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H28N2S2/c1-4-16-9-5-12(11-14)15-7-6-13(2,3)17-10-8-15/h12H,4-11,14H2,1-3H3
InChIKeyGEMHWSJNFHIBPZ-UHFFFAOYSA-N
MW276.51 g/mol
LogP2.67
Rot. Bonds6

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine (PubChem CID 107454162) has the molecular formula C13H28N2S2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine
PubChem CID107454162
Molecular FormulaC13H28N2S2
Molecular Weight276.51 g/mol
Exact Mass276.17
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine
SMILESCCSCCC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H28N2S2/c1-4-16-9-5-12(11-14)15-7-6-13(2,3)17-10-8-15/h12H,4-11,14H2,1-3H3
InChIKeyGEMHWSJNFHIBPZ-UHFFFAOYSA-N
XLogP2.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine (CID 107454162) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine is CCSCCC(CN)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
The InChIKey is GEMHWSJNFHIBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S2/c1-4-16-9-5-12(11-14)15-7-6-13(2,3)17-10-8-15/h12H,4-11,14H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine has a molecular weight of 276.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine is sourced from PubChem (CID 107454162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).