1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane

C14H26S — CID 54193025

IUPAC1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane
SMILESCCCSC=CC1C(C)CCCC1(C)C
InChIInChI=1S/C14H26S/c1-5-10-15-11-8-13-12(2)7-6-9-14(13,3)4/h8,11-13H,5-7,9-10H2,1-4H3
InChIKeyPJVBIYKWZNKBDU-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.11
Rot. Bonds4

About 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane

1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane (PubChem CID 54193025) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane.

Molecular Properties

Compound Name1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane
PubChem CID54193025
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane
SMILESCCCSC=CC1C(C)CCCC1(C)C
InChIInChI=1S/C14H26S/c1-5-10-15-11-8-13-12(2)7-6-9-14(13,3)4/h8,11-13H,5-7,9-10H2,1-4H3
InChIKeyPJVBIYKWZNKBDU-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)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

(3S,4S,5S)-3,4-dimethyl-5-methylsulfanylnon-1-ene
CID 10910550
1-Tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane
CID 134834821
1-Butylsulfanyl-2-cyclohexylpent-4-ene-1-selone
CID 134923359
2-Cyclohexyl-1-(2-methylpropylsulfanyl)pent-4-ene-1-selone
CID 134923360
methyl (1S)-2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate
CID 641989
Methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate
CID 14059094
(1S)-1-ethenyl-1,2-dimethyl-6-methylsulfanylcyclohexane
CID 66806716
2,5-Diethyl-2,3,5-trimethyl-3,4-dihydrothiepine
CID 70266360
2-[1,2-Bis(ethenyl)cyclohexyl]ethanethiol
CID 87126605
1-[2,2-Bis(1-sulfanylprop-2-enyl)cyclohexyl]prop-2-ene-1-thiol
CID 88750780
3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane
CID 88845741
3-[10-Ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene
CID 123211373

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane?
The IUPAC name of 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane (CID 54193025) is 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane.
What is the SMILES notation for 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane?
The canonical SMILES for 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane is CCCSC=CC1C(C)CCCC1(C)C.
What is the InChIKey of 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane?
The InChIKey is PJVBIYKWZNKBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-5-10-15-11-8-13-12(2)7-6-9-14(13,3)4/h8,11-13H,5-7,9-10H2,1-4H3.
What are the key properties of 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane?
1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane has a molecular weight of 226.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-2-(2-propylsulfanylethenyl)cyclohexane is sourced from PubChem (CID 54193025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).