5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane

C19H36S2 — CID 18611740

IUPAC5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane
SMILESCCCCCC1CCC(C2SCC(C)(CCC)CS2)CC1
InChIInChI=1S/C19H36S2/c1-4-6-7-8-16-9-11-17(12-10-16)18-20-14-19(3,13-5-2)15-21-18/h16-18H,4-15H2,1-3H3
InChIKeyGJFJSYSPQFPCGB-UHFFFAOYSA-N
MW328.63 g/mol
LogP6.99
Rot. Bonds7

About 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane

5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane (PubChem CID 18611740) has the molecular formula C19H36S2 and a molecular weight of 328.63 g/mol. Its IUPAC name is 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane.

Molecular Properties

Compound Name5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane
PubChem CID18611740
Molecular FormulaC19H36S2
Molecular Weight328.63 g/mol
Exact Mass328.23
IUPAC Name5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane
SMILESCCCCCC1CCC(C2SCC(C)(CCC)CS2)CC1
InChIInChI=1S/C19H36S2/c1-4-6-7-8-16-9-11-17(12-10-16)18-20-14-19(3,13-5-2)15-21-18/h16-18H,4-15H2,1-3H3
InChIKeyGJFJSYSPQFPCGB-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane
CID 18611733
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
hexane;pentylcyclopropane
CID 159592467
4-(4-pentylcyclohexyl)cyclohexan-1-amine
CID 86168777
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
4-(4-butylcyclohexyl)-1-methyl-1-pentylcyclohexane
CID 18597195
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane?
The IUPAC name of 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane (CID 18611740) is 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane.
What is the SMILES notation for 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane?
The canonical SMILES for 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane is CCCCCC1CCC(C2SCC(C)(CCC)CS2)CC1.
What is the InChIKey of 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane?
The InChIKey is GJFJSYSPQFPCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36S2/c1-4-6-7-8-16-9-11-17(12-10-16)18-20-14-19(3,13-5-2)15-21-18/h16-18H,4-15H2,1-3H3.
What are the key properties of 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane?
5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane has a molecular weight of 328.63 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane is sourced from PubChem (CID 18611740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).