acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane

C15H24S — CID 143892414

IUPACacetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane
SMILESC#C.CC.Cc1cc2c(s1)[C@@H](C)CCCC2
InChIInChI=1S/C11H16S.C2H6.C2H2/c1-8-5-3-4-6-10-7-9(2)12-11(8)10;2*1-2/h7-8H,3-6H2,1-2H3;1-2H3;1-2H/t8-;;/m0../s1
InChIKeyBZOYFGHPOJPMRX-JZGIKJSDSA-N
MW236.42 g/mol
LogP5.16
Rot. Bonds

About acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane

acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane (PubChem CID 143892414) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane.

Molecular Properties

Compound Nameacetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane
PubChem CID143892414
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Nameacetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane
SMILESC#C.CC.Cc1cc2c(s1)[C@@H](C)CCCC2
InChIInChI=1S/C11H16S.C2H6.C2H2/c1-8-5-3-4-6-10-7-9(2)12-11(8)10;2*1-2/h7-8H,3-6H2,1-2H3;1-2H3;1-2H/t8-;;/m0../s1
InChIKeyBZOYFGHPOJPMRX-JZGIKJSDSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-7-amine
CID 83905599
2,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 53213679
ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one
CID 143997047
ethane;5-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 91190032
2,6-dimethyl-5,6-dihydro-4H-cyclohepta[b]thiophene
CID 155395542
2-cyclopropyl-3,5-dimethylthiophene
CID 155737621
N-cyclopropyl-2,5-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophen-6-amine
CID 112716170
2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-8-ol
CID 143997196
N,2-dimethylspiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopropane]-7-amine
CID 112716172
2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 167601855
1-methyl-2-[(2-methylcyclohexylidene)methylidene]cyclohexane
CID 57098775
5-cyclohexyl-2,6-dimethylthieno[3,2-b]thiophene
CID 155308180

Frequently Asked Questions

What is the IUPAC name of acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane?
The IUPAC name of acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane (CID 143892414) is acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane.
What is the SMILES notation for acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane?
The canonical SMILES for acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane is C#C.CC.Cc1cc2c(s1)[C@@H](C)CCCC2.
What is the InChIKey of acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane?
The InChIKey is BZOYFGHPOJPMRX-JZGIKJSDSA-N. The full InChI is InChI=1S/C11H16S.C2H6.C2H2/c1-8-5-3-4-6-10-7-9(2)12-11(8)10;2*1-2/h7-8H,3-6H2,1-2H3;1-2H3;1-2H/t8-;;/m0../s1.
What are the key properties of acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane?
acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane has a molecular weight of 236.42 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(8S)-2,8-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene;ethane is sourced from PubChem (CID 143892414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).