(4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane

C22H38S — CID 123456800

IUPAC(4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane
SMILESCCCC(C(C)=CC(C)=C(C)SC(C)C)=C(C)C1CCCCC1
InChIInChI=1S/C22H38S/c1-8-12-22(19(6)21-13-10-9-11-14-21)18(5)15-17(4)20(7)23-16(2)3/h15-16,21H,8-14H2,1-7H3
InChIKeyBFWKILGQAABTCJ-UHFFFAOYSA-N
MW334.61 g/mol
LogP8.07
Rot. Bonds7

About (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane

(4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane (PubChem CID 123456800) has the molecular formula C22H38S and a molecular weight of 334.61 g/mol. Its IUPAC name is (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane.

Molecular Properties

Compound Name(4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane
PubChem CID123456800
Molecular FormulaC22H38S
Molecular Weight334.61 g/mol
Exact Mass334.27
IUPAC Name(4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane
SMILESCCCC(C(C)=CC(C)=C(C)SC(C)C)=C(C)C1CCCCC1
InChIInChI=1S/C22H38S/c1-8-12-22(19(6)21-13-10-9-11-14-21)18(5)15-17(4)20(7)23-16(2)3/h15-16,21H,8-14H2,1-7H3
InChIKeyBFWKILGQAABTCJ-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.61
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
Retinyl thio ether
CID 6439784
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane
CID 13350788
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
2-(3,7-Dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 135572
8-(3,7-Dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene
CID 14610171
3,7,11,15-Tetramethyl-1-methylsulfanylhexadec-2-ene
CID 53784267
1-Ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 54270450
5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene
CID 59671943
(E)-1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 59671986
5-ethyl-3-methyl-2-[(Z)-prop-1-enyl]-3a,4,7,7a-tetrahydro-1-benzothiophene
CID 68355576

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane?
The IUPAC name of (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane (CID 123456800) is (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane.
What is the SMILES notation for (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane?
The canonical SMILES for (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane is CCCC(C(C)=CC(C)=C(C)SC(C)C)=C(C)C1CCCCC1.
What is the InChIKey of (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane?
The InChIKey is BFWKILGQAABTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38S/c1-8-12-22(19(6)21-13-10-9-11-14-21)18(5)15-17(4)20(7)23-16(2)3/h15-16,21H,8-14H2,1-7H3.
What are the key properties of (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane?
(4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane has a molecular weight of 334.61 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-7-propan-2-ylsulfanyl-3-propylocta-2,4,6-trien-2-yl)cyclohexane is sourced from PubChem (CID 123456800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).