(4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine

C12H26N2S — CID 135295384

IUPAC(4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine
SMILESCCN1CC[C@H](NC)[C@](C)(CSC)CC1
InChIInChI=1S/C12H26N2S/c1-5-14-8-6-11(13-3)12(2,7-9-14)10-15-4/h11,13H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyNUYQEYOROMZRDO-RYUDHWBXSA-N
MW230.42 g/mol
LogP2.06
Rot. Bonds4

About (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine

(4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine (PubChem CID 135295384) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine.

Molecular Properties

Compound Name(4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine
PubChem CID135295384
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name(4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine
SMILESCCN1CC[C@H](NC)[C@](C)(CSC)CC1
InChIInChI=1S/C12H26N2S/c1-5-14-8-6-11(13-3)12(2,7-9-14)10-15-4/h11,13H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyNUYQEYOROMZRDO-RYUDHWBXSA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine?
The IUPAC name of (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine (CID 135295384) is (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine.
What is the SMILES notation for (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine?
The canonical SMILES for (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine is CCN1CC[C@H](NC)[C@](C)(CSC)CC1.
What is the InChIKey of (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine?
The InChIKey is NUYQEYOROMZRDO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H26N2S/c1-5-14-8-6-11(13-3)12(2,7-9-14)10-15-4/h11,13H,5-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine?
(4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine has a molecular weight of 230.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-ethyl-N,5-dimethyl-5-(methylsulfanylmethyl)azepan-4-amine is sourced from PubChem (CID 135295384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).