[4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium

C18H31OS+ — CID 145173370

IUPAC[4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium
SMILESCCCCC[SH+]C1C=CC(OCC2CCCCC2)=CC1
InChIInChI=1S/C18H30OS/c1-2-3-7-14-20-18-12-10-17(11-13-18)19-15-16-8-5-4-6-9-16/h10-12,16,18H,2-9,13-15H2,1H3/p+1
InChIKeyOJVBTVYBTYUHCA-UHFFFAOYSA-O
MW295.51 g/mol
LogP4.80
Rot. Bonds8

About [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium

[4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium (PubChem CID 145173370) has the molecular formula C18H31OS+ and a molecular weight of 295.51 g/mol. Its IUPAC name is [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium.

Molecular Properties

Compound Name[4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium
PubChem CID145173370
Molecular FormulaC18H31OS+
Molecular Weight295.51 g/mol
Exact Mass295.21
IUPAC Name[4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium
SMILESCCCCC[SH+]C1C=CC(OCC2CCCCC2)=CC1
InChIInChI=1S/C18H30OS/c1-2-3-7-14-20-18-12-10-17(11-13-18)19-15-16-8-5-4-6-9-16/h10-12,16,18H,2-9,13-15H2,1H3/p+1
InChIKeyOJVBTVYBTYUHCA-UHFFFAOYSA-O
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium 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

(2Z,3Z)-3-[(Z)-2-(cyclohexylmethoxy)-3-fluoroprop-2-enylidene]-2-(fluoromethylidene)thiane
CID 144203457
[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxycyclohexane
CID 15530594
[(1Z,3Z)-1-cyclohexyl-7-methyl-2-methylsulfanylocta-1,3-dien-3-yl]oxycyclohexane
CID 134920907
1-[5-But-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane
CID 123741938
1,7,8,8a-Tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-lambda4-sulfane
CID 123885244
3-cyclohexyl-2H-pyran-2-thiol
CID 141001634
5-propan-2-yl-6-[(2S,5R)-5-(3-propan-2-yl-2H-thiopyran-4-yl)hexan-2-yl]-2H-pyran
CID 156234820
[(3Z,5Z)-7-ethyl-5-methylsulfanylundeca-3,5-dien-4-yl]oxycyclohexane
CID 15530595
(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene
CID 142047007
2-(Cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene
CID 145173371

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium?
The IUPAC name of [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium (CID 145173370) is [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium.
What is the SMILES notation for [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium?
The canonical SMILES for [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium is CCCCC[SH+]C1C=CC(OCC2CCCCC2)=CC1.
What is the InChIKey of [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium?
The InChIKey is OJVBTVYBTYUHCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H30OS/c1-2-3-7-14-20-18-12-10-17(11-13-18)19-15-16-8-5-4-6-9-16/h10-12,16,18H,2-9,13-15H2,1H3/p+1.
What are the key properties of [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium?
[4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium has a molecular weight of 295.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium is sourced from PubChem (CID 145173370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).