ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide

C20H30O2S — CID 144523460

IUPACethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide
SMILESC=CC1=C(/C=C\C)C2=CC(C)(C)C=CC=C2S1(=O)=O.CC.CC
InChIInChI=1S/C16H18O2S.2C2H6/c1-5-8-12-13-11-16(3,4)10-7-9-15(13)19(17,18)14(12)6-2;2*1-2/h5-11H,2H2,1,3-4H3;2*1-2H3/b8-5-;;
InChIKeyIHRZAHHZFDTLGX-XTKZWJJBSA-N
MW334.53 g/mol
LogP5.89
Rot. Bonds2

About ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide

ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide (PubChem CID 144523460) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide.

Molecular Properties

Compound Nameethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide
PubChem CID144523460
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Nameethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide
SMILESC=CC1=C(/C=C\C)C2=CC(C)(C)C=CC=C2S1(=O)=O.CC.CC
InChIInChI=1S/C16H18O2S.2C2H6/c1-5-8-12-13-11-16(3,4)10-7-9-15(13)19(17,18)14(12)6-2;2*1-2/h5-11H,2H2,1,3-4H3;2*1-2H3/b8-5-;;
InChIKeyIHRZAHHZFDTLGX-XTKZWJJBSA-N
XLogP5.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide with MolForge

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene
CID 171540710
2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione
CID 129274969
3,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130311423
ethylidenecyclobutane;3,7,7-trimethyl-2-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene
CID 143335391
6-ethenyl-2,2,3,3,4-pentamethyl-5-prop-1-enylpyridine
CID 123865418
ethane;3-ethenyl-6,6-dimethyl-2-[(Z)-prop-1-enyl]cyclohepta[b]furan
CID 143456699
ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092
ethane;1,2,4-tris(ethenyl)-3-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 142480313
1-ethenyl-3,3,4,4,5,5-hexafluoro-2-[(Z)-prop-1-enyl]cyclopentene
CID 142500496
4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine
CID 145369488
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 91022603
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide?
The IUPAC name of ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide (CID 144523460) is ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide.
What is the SMILES notation for ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide?
The canonical SMILES for ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide is C=CC1=C(/C=C\C)C2=CC(C)(C)C=CC=C2S1(=O)=O.CC.CC.
What is the InChIKey of ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide?
The InChIKey is IHRZAHHZFDTLGX-XTKZWJJBSA-N. The full InChI is InChI=1S/C16H18O2S.2C2H6/c1-5-8-12-13-11-16(3,4)10-7-9-15(13)19(17,18)14(12)6-2;2*1-2/h5-11H,2H2,1,3-4H3;2*1-2H3/b8-5-;;.
What are the key properties of ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide?
ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide has a molecular weight of 334.53 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide is sourced from PubChem (CID 144523460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).