3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine

C9H16S — CID 118209764

IUPAC3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine
SMILESC1CSCC2CCCC2C1
InChIInChI=1S/C9H16S/c1-3-8-5-2-6-10-7-9(8)4-1/h8-9H,1-7H2
InChIKeyNDUCIUHSNHHPAK-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.93
Rot. Bonds

About 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine

3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine (PubChem CID 118209764) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine.

Molecular Properties

Compound Name3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine
PubChem CID118209764
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine
SMILESC1CSCC2CCCC2C1
InChIInChI=1S/C9H16S/c1-3-8-5-2-6-10-7-9(8)4-1/h8-9H,1-7H2
InChIKeyNDUCIUHSNHHPAK-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 57306935
(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]thiopyran
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4-(thian-3-yl)piperidine
CID 82602229
4-(thian-3-yl)pyrrolidin-2-one
CID 105441847
tricyclo[11.3.0.05,9]hexadecane
CID 154595560
4-(thian-3-yl)pyrrolidine-2-carboxylic acid
CID 117269957
1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane
CID 174450452
(1R,5R)-bicyclo[3.2.0]heptane
CID 123536914
2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
CID 141019726
tris(thian-3-yl)phosphane
CID 171775205
3-cyclobutylthiomorpholine
CID 105430849
5,5-dimethyl-2-(thian-3-yl)-1,3-oxazolidine
CID 117228790

Frequently Asked Questions

What is the IUPAC name of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine?
The IUPAC name of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine (CID 118209764) is 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine.
What is the SMILES notation for 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine?
The canonical SMILES for 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine is C1CSCC2CCCC2C1.
What is the InChIKey of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine?
The InChIKey is NDUCIUHSNHHPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-3-8-5-2-6-10-7-9(8)4-1/h8-9H,1-7H2.
What are the key properties of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine?
3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine has a molecular weight of 156.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine is sourced from PubChem (CID 118209764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).