(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole

C14H18S — CID 15562724

IUPAC(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole
SMILESC1=CCC2C(C1)S/C1=C/CC/C=C\CC12
InChIInChI=1S/C14H18S/c1-2-4-9-13-11(7-3-1)12-8-5-6-10-14(12)15-13/h1,3,5-6,9,11-12,14H,2,4,7-8,10H2/b3-1-,13-9+
InChIKeyRKSRTGBCJBBZLA-VHCMSTJDSA-N
MW218.37 g/mol
LogP4.31
Rot. Bonds

About (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole

(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole (PubChem CID 15562724) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole.

Molecular Properties

Compound Name(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole
PubChem CID15562724
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole
SMILESC1=CCC2C(C1)S/C1=C/CC/C=C\CC12
InChIInChI=1S/C14H18S/c1-2-4-9-13-11(7-3-1)12-8-5-6-10-14(12)15-13/h1,3,5-6,9,11-12,14H,2,4,7-8,10H2/b3-1-,13-9+
InChIKeyRKSRTGBCJBBZLA-VHCMSTJDSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole with MolForge

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Related Compounds

4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
8-Thiabicyclo[4.3.0]non-3-ene
CID 144664
5-Cyclohexyl-2,3-dihydrothiophene
CID 10899091
Hexahydro-benzo[b]thiophene
CID 67855462
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
3-Ethyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429915
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429920
3-(7-Thio-4-undecenyl)tetrahydrothiophene
CID 129812798
(5aS,8aR)-2,3,5,5a,6,8a-hexahydropentaleno[1,2-b][1,4]dithiine
CID 132497546
2-[2-[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl]ethyl]-1,3-dithiolane
CID 134831164

Frequently Asked Questions

What is the IUPAC name of (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole?
The IUPAC name of (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole (CID 15562724) is (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole.
What is the SMILES notation for (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole?
The canonical SMILES for (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole is C1=CCC2C(C1)S/C1=C/CC/C=C\CC12.
What is the InChIKey of (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole?
The InChIKey is RKSRTGBCJBBZLA-VHCMSTJDSA-N. The full InChI is InChI=1S/C14H18S/c1-2-4-9-13-11(7-3-1)12-8-5-6-10-14(12)15-13/h1,3,5-6,9,11-12,14H,2,4,7-8,10H2/b3-1-,13-9+.
What are the key properties of (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole?
(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole has a molecular weight of 218.37 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole is sourced from PubChem (CID 15562724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).