2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine

C9H17NS — CID 146469585

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine
SMILESC1CCC2SCCNCC2C1
InChIInChI=1S/C9H17NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2
InChIKeyJUBRCYGWTAFCCL-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.88
Rot. Bonds

About 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine

2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine (PubChem CID 146469585) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine
PubChem CID146469585
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine
SMILESC1CCC2SCCNCC2C1
InChIInChI=1S/C9H17NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2
InChIKeyJUBRCYGWTAFCCL-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine with MolForge

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Related Compounds

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2-(Azepan-3-yl)thiomorpholine
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6-Thia-9-azaspiro[4.6]undecane
CID 71777824
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4-(Methylsulfanylmethyl)azepane
CID 115070844
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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine (CID 146469585) is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine is C1CCC2SCCNCC2C1.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine?
The InChIKey is JUBRCYGWTAFCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine?
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine has a molecular weight of 171.31 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]thiazepine is sourced from PubChem (CID 146469585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).