1-(3-ethylsulfanylpropyl)azepane-2-thione

C11H21NS2 — CID 45118736

IUPAC1-(3-ethylsulfanylpropyl)azepane-2-thione
SMILESCCSCCCN1CCCCCC1=S
InChIInChI=1S/C11H21NS2/c1-2-14-10-6-9-12-8-5-3-4-7-11(12)13/h2-10H2,1H3
InChIKeyNBEGLNPJZVRHHJ-UHFFFAOYSA-N
MW231.43 g/mol
LogP3.33
Rot. Bonds5

About 1-(3-ethylsulfanylpropyl)azepane-2-thione

1-(3-ethylsulfanylpropyl)azepane-2-thione (PubChem CID 45118736) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)azepane-2-thione.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)azepane-2-thione
PubChem CID45118736
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name1-(3-ethylsulfanylpropyl)azepane-2-thione
SMILESCCSCCCN1CCCCCC1=S
InChIInChI=1S/C11H21NS2/c1-2-14-10-6-9-12-8-5-3-4-7-11(12)13/h2-10H2,1H3
InChIKeyNBEGLNPJZVRHHJ-UHFFFAOYSA-N
XLogP3.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Butyl-1,4-thiazepane
CID 13086750
1-[2-(Ethylthio)ethyl]hexahydro-2h-azepine-2-thione
CID 129806318
Ethyl azepane-1-carbodithioate
CID 14647365
1-(2-Methylsulfanylethyl)azepane
CID 127272536
4-Ethyl-7-methyl-1,4-thiazepane
CID 128069095
4-Heptyl-1,4-thiazepane
CID 142259065
4-Methylsulfanyl-1-propan-2-ylazepane
CID 142624919
(4R)-1-methyl-4-methylsulfanylazepane
CID 154952924
1-(Ethylsulfanylmethyl)azepane
CID 164094781
1-(2-Propan-2-ylsulfanylethyl)azepane
CID 164863382
N-methyl-N-(thiepan-2-ylmethyl)propan-1-amine
CID 169307462
1-Methyl-4-methylsulfanylazepane
CID 170138491

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)azepane-2-thione?
The IUPAC name of 1-(3-ethylsulfanylpropyl)azepane-2-thione (CID 45118736) is 1-(3-ethylsulfanylpropyl)azepane-2-thione.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)azepane-2-thione?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)azepane-2-thione is CCSCCCN1CCCCCC1=S.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)azepane-2-thione?
The InChIKey is NBEGLNPJZVRHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-2-14-10-6-9-12-8-5-3-4-7-11(12)13/h2-10H2,1H3.
What are the key properties of 1-(3-ethylsulfanylpropyl)azepane-2-thione?
1-(3-ethylsulfanylpropyl)azepane-2-thione has a molecular weight of 231.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)azepane-2-thione is sourced from PubChem (CID 45118736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).