1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium

C17H25OS2+ — CID 140828199

IUPAC1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium
SMILESCC1(Oc2ccc([S+]3CCSCC3)cc2)CCCCC1
InChIInChI=1S/C17H25OS2/c1-17(9-3-2-4-10-17)18-15-5-7-16(8-6-15)20-13-11-19-12-14-20/h5-8H,2-4,9-14H2,1H3/q+1
InChIKeyMFTGBTYNVKEDKQ-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.51
Rot. Bonds3

About 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium

1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium (PubChem CID 140828199) has the molecular formula C17H25OS2+ and a molecular weight of 309.52 g/mol. Its IUPAC name is 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium.

Molecular Properties

Compound Name1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium
PubChem CID140828199
Molecular FormulaC17H25OS2+
Molecular Weight309.52 g/mol
Exact Mass309.13
IUPAC Name1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium
SMILESCC1(Oc2ccc([S+]3CCSCC3)cc2)CCCCC1
InChIInChI=1S/C17H25OS2/c1-17(9-3-2-4-10-17)18-15-5-7-16(8-6-15)20-13-11-19-12-14-20/h5-8H,2-4,9-14H2,1H3/q+1
InChIKeyMFTGBTYNVKEDKQ-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium 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

1-methyl-1-phenoxycycloheptane
CID 101026780
1-ethenyl-4-(1-methylcyclopentyl)oxybenzene
CID 19350374
4-(1-methylcyclopentyl)oxybenzoic acid
CID 117045761
2-[4-(1-methylcyclopentyl)oxyphenyl]acetic acid
CID 117045788
1-(1,2-diiodoethyl)-4-(1-methylcyclopentyl)oxybenzene
CID 146783563
3-(1-methylcyclohexyl)oxyaniline
CID 117045745
4-methyl-2-[4-(1-methylcyclopentyl)oxyphenyl]pentan-1-amine
CID 145217090
4-(3-methylpiperidin-3-yl)oxybenzonitrile
CID 117052663
5-(1-methylcyclopentyl)oxy-2,3-dihydro-1H-indole
CID 115074494
7-(1-methylcyclopentyl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076487
1-ethenyl-3-(1-methylcyclopentyl)oxybenzene
CID 18762125
[4-(thiiran-1-ium-1-yl)phenyl] acetate
CID 145097205

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium?
The IUPAC name of 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium (CID 140828199) is 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium.
What is the SMILES notation for 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium?
The canonical SMILES for 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium is CC1(Oc2ccc([S+]3CCSCC3)cc2)CCCCC1.
What is the InChIKey of 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium?
The InChIKey is MFTGBTYNVKEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25OS2/c1-17(9-3-2-4-10-17)18-15-5-7-16(8-6-15)20-13-11-19-12-14-20/h5-8H,2-4,9-14H2,1H3/q+1.
What are the key properties of 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium?
1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium has a molecular weight of 309.52 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylcyclohexyl)oxyphenyl]-1,4-dithian-1-ium is sourced from PubChem (CID 140828199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).