1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane

C10H22N2S — CID 124594878

IUPAC1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane
SMILESCCSC[C@H](C)N1CCCNCC1
InChIInChI=1S/C10H22N2S/c1-3-13-9-10(2)12-7-4-5-11-6-8-12/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyYELSOHRDLDBEHU-JTQLQIEISA-N
MW202.37 g/mol
LogP1.42
Rot. Bonds4

About 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane

1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane (PubChem CID 124594878) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane
PubChem CID124594878
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC Name1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane
SMILESCCSC[C@H](C)N1CCCNCC1
InChIInChI=1S/C10H22N2S/c1-3-13-9-10(2)12-7-4-5-11-6-8-12/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyYELSOHRDLDBEHU-JTQLQIEISA-N
XLogP1.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-(1-ethylsulfanylpropan-2-yl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane
CID 121495587
1-octan-2-yl-1,4-diazepane
CID 61057071
1-hexan-2-yl-1,5-diazocane
CID 62200653
1-(1-cyclohexylsulfanylpropan-2-yl)piperazine
CID 117035734
1-(1,4-diazepan-1-yl)propan-1-ol
CID 70607073
1-(1-iodopropan-2-yl)piperazine
CID 69349965
1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane
CID 62832597
1-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-1-ol
CID 175348345
1-heptan-2-ylpiperazine
CID 61464712
1-(4-methylsulfanylbutan-2-yl)piperazine
CID 112703762
2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate
CID 90829528
1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 158027588

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane?
The IUPAC name of 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane (CID 124594878) is 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane is CCSC[C@H](C)N1CCCNCC1.
What is the InChIKey of 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane?
The InChIKey is YELSOHRDLDBEHU-JTQLQIEISA-N. The full InChI is InChI=1S/C10H22N2S/c1-3-13-9-10(2)12-7-4-5-11-6-8-12/h10-11H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane?
1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane has a molecular weight of 202.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane is sourced from PubChem (CID 124594878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).