4-butyl-1,4-thiazepane

C9H19NS — CID 13086750

IUPAC4-butyl-1,4-thiazepane
SMILESCCCCN1CCCSCC1
InChIInChI=1S/C9H19NS/c1-2-3-5-10-6-4-8-11-9-7-10/h2-9H2,1H3
InChIKeyIPXNSBQQQUAXOE-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.23
Rot. Bonds3

About 4-butyl-1,4-thiazepane

4-butyl-1,4-thiazepane (PubChem CID 13086750) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 4-butyl-1,4-thiazepane.

Molecular Properties

Compound Name4-butyl-1,4-thiazepane
PubChem CID13086750
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name4-butyl-1,4-thiazepane
SMILESCCCCN1CCCSCC1
InChIInChI=1S/C9H19NS/c1-2-3-5-10-6-4-8-11-9-7-10/h2-9H2,1H3
InChIKeyIPXNSBQQQUAXOE-UHFFFAOYSA-N
XLogP2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Butyl 2-diethylaminoethyl sulfide
CID 85979176
3-(7,7-Dimethyl-1,4-thiazepan-4-yl)propanenitrile
CID 107455000
1-[3-(Ethylthio)propyl]hexahydro-2h-azepine-2-thione
CID 45118736
3-Butyl-1,5,3-dithiazepane
CID 137700808
Diethyl(4-(ethylmethylsulfonio)butyl)methylammonium diiodide
CID 21150084
(4-(Diethylsulfonio)butyl)dimethylethylammonium diiodide
CID 21150101
Dimethylethyl(4-(ethylmethylsulfonio)butyl)ammonium diiodide
CID 21150115
(4-(Ethylmethylsulfonio)butyl)triethylammonium diiodide
CID 21150150
4-(5-Fluoropentyl)-5-methyl-1,4-thiazepane
CID 121538506
(5R)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
CID 124881275
(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
CID 124881276
4-(2-Fluoroethyl)-6-methyl-1,4-thiazepane
CID 126991179

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,4-thiazepane?
The IUPAC name of 4-butyl-1,4-thiazepane (CID 13086750) is 4-butyl-1,4-thiazepane.
What is the SMILES notation for 4-butyl-1,4-thiazepane?
The canonical SMILES for 4-butyl-1,4-thiazepane is CCCCN1CCCSCC1.
What is the InChIKey of 4-butyl-1,4-thiazepane?
The InChIKey is IPXNSBQQQUAXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-2-3-5-10-6-4-8-11-9-7-10/h2-9H2,1H3.
What are the key properties of 4-butyl-1,4-thiazepane?
4-butyl-1,4-thiazepane has a molecular weight of 173.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,4-thiazepane is sourced from PubChem (CID 13086750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).