2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene

C9H14S2 — CID 144619532

IUPAC2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene
SMILESCC(C)(SS)C1=CCCC=C1
InChIInChI=1S/C9H14S2/c1-9(2,11-10)8-6-4-3-5-7-8/h4,6-7,10H,3,5H2,1-2H3
InChIKeyVIQVBSZMBHMXCF-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.62
Rot. Bonds2

About 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene

2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene (PubChem CID 144619532) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene
PubChem CID144619532
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene
SMILESCC(C)(SS)C1=CCCC=C1
InChIInChI=1S/C9H14S2/c1-9(2,11-10)8-6-4-3-5-7-8/h4,6-7,10H,3,5H2,1-2H3
InChIKeyVIQVBSZMBHMXCF-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylcyclohexa-1,3-diene;phosphane
CID 159538716
1,1-di(cyclohexa-1,5-dien-1-yl)ethanol
CID 171099353
2-(2-cyclohexa-1,5-dien-1-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexa-1,3-diene
CID 22140571
2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate
CID 144560855
2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate
CID 144561266
2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene
CID 144619543
2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2,2-dichloro-2-hydroxyethanimidate
CID 146492335
1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
CID 19747828
2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane
CID 144521653
3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-7,7-dimethylcyclohepta-1,3,5-triene
CID 142915490
2-(methoxymethylsulfanyl)cyclohexa-1,3-diene
CID 176555670
N-ethylcyclohexa-1,5-dien-1-amine
CID 18448807

Frequently Asked Questions

What is the IUPAC name of 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene (CID 144619532) is 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene is CC(C)(SS)C1=CCCC=C1.
What is the InChIKey of 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene?
The InChIKey is VIQVBSZMBHMXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-9(2,11-10)8-6-4-3-5-7-8/h4,6-7,10H,3,5H2,1-2H3.
What are the key properties of 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene?
2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene has a molecular weight of 186.34 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 144619532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).