1-(2-prop-2-ynylsulfanylethyl)azepane

C11H19NS — CID 134064544

IUPAC1-(2-prop-2-ynylsulfanylethyl)azepane
SMILESC#CCSCCN1CCCCCC1
InChIInChI=1S/C11H19NS/c1-2-10-13-11-9-12-7-5-3-4-6-8-12/h1H,3-11H2
InChIKeyMFLGRHFRZZWCAF-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.23
Rot. Bonds4

About 1-(2-prop-2-ynylsulfanylethyl)azepane

1-(2-prop-2-ynylsulfanylethyl)azepane (PubChem CID 134064544) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-(2-prop-2-ynylsulfanylethyl)azepane.

Molecular Properties

Compound Name1-(2-prop-2-ynylsulfanylethyl)azepane
PubChem CID134064544
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name1-(2-prop-2-ynylsulfanylethyl)azepane
SMILESC#CCSCCN1CCCCCC1
InChIInChI=1S/C11H19NS/c1-2-10-13-11-9-12-7-5-3-4-6-8-12/h1H,3-11H2
InChIKeyMFLGRHFRZZWCAF-UHFFFAOYSA-N
XLogP2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 114188274
1-(2-ethylsulfanylethyl)azepane
CID 177053539
2-(2-prop-2-ynylsulfanylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 106432762
3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 106432738
2-methyl-1-(2-piperidin-1-ylethylsulfanyl)propan-2-amine
CID 66221864
4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile
CID 82531224
1-(2-prop-2-ynylsulfanylethyl)imidazolidin-2-one
CID 106433189
1-but-3-ynylazetidine
CID 130164474
1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 70181811
3-amino-1-(2-prop-2-ynylsulfanylethyl)piperidin-2-one
CID 106432535
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
2-methyl-1-(2-pyrrolidin-1-ylethylsulfanyl)propan-2-amine
CID 66221233

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-ynylsulfanylethyl)azepane?
The IUPAC name of 1-(2-prop-2-ynylsulfanylethyl)azepane (CID 134064544) is 1-(2-prop-2-ynylsulfanylethyl)azepane.
What is the SMILES notation for 1-(2-prop-2-ynylsulfanylethyl)azepane?
The canonical SMILES for 1-(2-prop-2-ynylsulfanylethyl)azepane is C#CCSCCN1CCCCCC1.
What is the InChIKey of 1-(2-prop-2-ynylsulfanylethyl)azepane?
The InChIKey is MFLGRHFRZZWCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-2-10-13-11-9-12-7-5-3-4-6-8-12/h1H,3-11H2.
What are the key properties of 1-(2-prop-2-ynylsulfanylethyl)azepane?
1-(2-prop-2-ynylsulfanylethyl)azepane has a molecular weight of 197.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-ynylsulfanylethyl)azepane is sourced from PubChem (CID 134064544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).