3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane

C14H26N2S — CID 114188274

IUPAC3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
SMILESC#CCSCCN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C14H26N2S/c1-5-10-17-11-9-16-8-6-7-15-13(12-16)14(2,3)4/h1,13,15H,6-12H2,2-4H3
InChIKeyCXMJBDTZGIRYCS-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.06
Rot. Bonds4

About 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane

3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane (PubChem CID 114188274) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
PubChem CID114188274
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
SMILESC#CCSCCN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C14H26N2S/c1-5-10-17-11-9-16-8-6-7-15-13(12-16)14(2,3)4/h1,13,15H,6-12H2,2-4H3
InChIKeyCXMJBDTZGIRYCS-UHFFFAOYSA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 106432738
1-(2-prop-2-ynylsulfanylethyl)azepane
CID 134064544
3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane
CID 114102135
3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516811
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350
3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735
3-tert-butyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane
CID 64951197
3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869318
2-(2-prop-2-ynylsulfanylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 106432762
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
1-hex-5-ynyl-3-methyl-1,4-diazepane
CID 106211631
3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64872293

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane (CID 114188274) is 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane is C#CCSCCN1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
The InChIKey is CXMJBDTZGIRYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-5-10-17-11-9-16-8-6-7-15-13(12-16)14(2,3)4/h1,13,15H,6-12H2,2-4H3.
What are the key properties of 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane has a molecular weight of 254.44 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 3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane is sourced from PubChem (CID 114188274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).