di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane

C20H28S — CID 91124349

IUPACdi(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane
SMILESCC1C=CCCC1S(C)(C1=CCCC=C1)C1=CCCC=C1
InChIInChI=1S/C20H28S/c1-17-11-9-10-16-20(17)21(2,18-12-5-3-6-13-18)19-14-7-4-8-15-19/h5,7,9,11-15,17,20H,3-4,6,8,10,16H2,1-2H3
InChIKeyZWOMDVZGGLMMFY-UHFFFAOYSA-N
MW300.51 g/mol
LogP6.24
Rot. Bonds3

About di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane

di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane (PubChem CID 91124349) has the molecular formula C20H28S and a molecular weight of 300.51 g/mol. Its IUPAC name is di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane.

Molecular Properties

Compound Namedi(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane
PubChem CID91124349
Molecular FormulaC20H28S
Molecular Weight300.51 g/mol
Exact Mass300.19
IUPAC Namedi(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane
SMILESCC1C=CCCC1S(C)(C1=CCCC=C1)C1=CCCC=C1
InChIInChI=1S/C20H28S/c1-17-11-9-10-16-20(17)21(2,18-12-5-3-6-13-18)19-14-7-4-8-15-19/h5,7,9,11-15,17,20H,3-4,6,8,10,16H2,1-2H3
InChIKeyZWOMDVZGGLMMFY-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrothiochromene
CID 20043767
Isobutyldithiopyrylmethan
CID 129890356
Cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-iodo-[4-(trifluoromethyl)cyclohex-2-en-1-yl]-lambda4-sulfane
CID 156124392
Cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-lambda4-sulfane
CID 167148381
Propyl-bis(4-thiopyryl)-methan
CID 129888892
Dithiopyrylpropylmethan
CID 129890424
4-ethenyl-2-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 134945345
5-Butyl-6-methylsulfanylcyclohexa-1,3-diene
CID 18977813
3-[2-(1-Cyclohex-2-en-1-ylidenehexan-2-ylsulfanyl)hexylidene]cyclohexene
CID 53641592
(3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene
CID 58253012
4-Propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene
CID 58770055
5-(2-methylpropyl)-6-propan-2-yl-2H-thiopyran
CID 59139345

Frequently Asked Questions

What is the IUPAC name of di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane?
The IUPAC name of di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane (CID 91124349) is di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane.
What is the SMILES notation for di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane?
The canonical SMILES for di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane is CC1C=CCCC1S(C)(C1=CCCC=C1)C1=CCCC=C1.
What is the InChIKey of di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane?
The InChIKey is ZWOMDVZGGLMMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28S/c1-17-11-9-10-16-20(17)21(2,18-12-5-3-6-13-18)19-14-7-4-8-15-19/h5,7,9,11-15,17,20H,3-4,6,8,10,16H2,1-2H3.
What are the key properties of di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane?
di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane has a molecular weight of 300.51 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-λ4-sulfane is sourced from PubChem (CID 91124349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).