2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane

C22H42S2 — CID 18611733

IUPAC2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane
SMILESCCCCCCC1CCC(C2SCC(C)(CCCCC)CS2)CC1
InChIInChI=1S/C22H42S2/c1-4-6-8-9-11-19-12-14-20(15-13-19)21-23-17-22(3,18-24-21)16-10-7-5-2/h19-21H,4-18H2,1-3H3
InChIKeyORBCMHQYSWMLGA-UHFFFAOYSA-N
MW370.71 g/mol
LogP8.16
Rot. Bonds10

About 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane

2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane (PubChem CID 18611733) has the molecular formula C22H42S2 and a molecular weight of 370.71 g/mol. Its IUPAC name is 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane.

Molecular Properties

Compound Name2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane
PubChem CID18611733
Molecular FormulaC22H42S2
Molecular Weight370.71 g/mol
Exact Mass370.27
IUPAC Name2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane
SMILESCCCCCCC1CCC(C2SCC(C)(CCCCC)CS2)CC1
InChIInChI=1S/C22H42S2/c1-4-6-8-9-11-19-12-14-20(15-13-19)21-23-17-22(3,18-24-21)16-10-7-5-2/h19-21H,4-18H2,1-3H3
InChIKeyORBCMHQYSWMLGA-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.71
LogP ≤ 58.16
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

5-methyl-2-(4-pentylcyclohexyl)-5-propyl-1,3-dithiane
CID 18611740
4-(4-butylcyclohexyl)-1-hexyl-1-methylcyclohexane
CID 18597187
4-(4-butylcyclohexyl)-1-methyl-1-pentylcyclohexane
CID 18597195
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane?
The IUPAC name of 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane (CID 18611733) is 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane.
What is the SMILES notation for 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane?
The canonical SMILES for 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane is CCCCCCC1CCC(C2SCC(C)(CCCCC)CS2)CC1.
What is the InChIKey of 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane?
The InChIKey is ORBCMHQYSWMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42S2/c1-4-6-8-9-11-19-12-14-20(15-13-19)21-23-17-22(3,18-24-21)16-10-7-5-2/h19-21H,4-18H2,1-3H3.
What are the key properties of 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane?
2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane has a molecular weight of 370.71 g/mol, XLogP of 8.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylcyclohexyl)-5-methyl-5-pentyl-1,3-dithiane is sourced from PubChem (CID 18611733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).