1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane

C10H22N2O2S2 — CID 75421533

IUPAC1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane
SMILESCCSCCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H22N2O2S2/c1-3-15-10-9-11-5-4-6-12(8-7-11)16(2,13)14/h3-10H2,1-2H3
InChIKeyJAPMFLYENXAKEU-UHFFFAOYSA-N
MW266.43 g/mol
LogP0.71
Rot. Bonds5

About 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane

1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane (PubChem CID 75421533) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane
PubChem CID75421533
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane
SMILESCCSCCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H22N2O2S2/c1-3-15-10-9-11-5-4-6-12(8-7-11)16(2,13)14/h3-10H2,1-2H3
InChIKeyJAPMFLYENXAKEU-UHFFFAOYSA-N
XLogP0.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 50.71
H-Bond Donors ≤ 50
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 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane (CID 75421533) is 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane is CCSCCN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane?
The InChIKey is JAPMFLYENXAKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-3-15-10-9-11-5-4-6-12(8-7-11)16(2,13)14/h3-10H2,1-2H3.
What are the key properties of 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane?
1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane has a molecular weight of 266.43 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 75421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).