1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane

C12H26N2O2S2 — CID 75433676

IUPAC1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane
SMILESCC(C)CSCCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H26N2O2S2/c1-12(2)11-17-10-9-13-5-4-6-14(8-7-13)18(3,15)16/h12H,4-11H2,1-3H3
InChIKeyBAFFXCJIBORPDC-UHFFFAOYSA-N
MW294.49 g/mol
LogP1.34
Rot. Bonds6

About 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane

1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 75433676) has the molecular formula C12H26N2O2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID75433676
Molecular FormulaC12H26N2O2S2
Molecular Weight294.49 g/mol
Exact Mass294.14
IUPAC Name1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane
SMILESCC(C)CSCCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H26N2O2S2/c1-12(2)11-17-10-9-13-5-4-6-14(8-7-13)18(3,15)16/h12H,4-11H2,1-3H3
InChIKeyBAFFXCJIBORPDC-UHFFFAOYSA-N
XLogP1.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 51.34
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-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane (CID 75433676) is 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane is CC(C)CSCCN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is BAFFXCJIBORPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S2/c1-12(2)11-17-10-9-13-5-4-6-14(8-7-13)18(3,15)16/h12H,4-11H2,1-3H3.
What are the key properties of 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane?
1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 294.49 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 75433676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).