2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane

C19H28S2 — CID 139613379

IUPAC2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane
SMILESCCCC1CCC(c2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C19H28S2/c1-2-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-20-13-3-14-21-19/h9-12,15-16,19H,2-8,13-14H2,1H3
InChIKeyAIDJFMDEDUWGID-UHFFFAOYSA-N
MW320.57 g/mol
LogP6.63
Rot. Bonds4

About 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane

2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane (PubChem CID 139613379) has the molecular formula C19H28S2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane
PubChem CID139613379
Molecular FormulaC19H28S2
Molecular Weight320.57 g/mol
Exact Mass320.16
IUPAC Name2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane
SMILESCCCC1CCC(c2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C19H28S2/c1-2-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-20-13-3-14-21-19/h9-12,15-16,19H,2-8,13-14H2,1H3
InChIKeyAIDJFMDEDUWGID-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
(4-propylcyclohexyl)benzene
CID 155887669
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
1-(cyclopentylmethyl)-4-(4-propylcyclohexyl)benzene
CID 71773137
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
methyl-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]phosphanium iodide
CID 19026508
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
4-(4-propylcyclohexyl)benzaldehyde
CID 14573359
tris[4-(4-propylcyclohexyl)phenyl] borate
CID 140819845
1-[tert-butylperoxy(difluoro)methyl]-4-(4-propylcyclohexyl)benzene
CID 10172158
4-[[4-(4-propylcyclohexyl)phenyl]methyl]aniline
CID 22420603
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane?
The IUPAC name of 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane (CID 139613379) is 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane?
The canonical SMILES for 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane is CCCC1CCC(c2ccc(C3SCCCS3)cc2)CC1.
What is the InChIKey of 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane?
The InChIKey is AIDJFMDEDUWGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28S2/c1-2-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-20-13-3-14-21-19/h9-12,15-16,19H,2-8,13-14H2,1H3.
What are the key properties of 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane?
2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane has a molecular weight of 320.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylcyclohexyl)phenyl]-1,3-dithiane is sourced from PubChem (CID 139613379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).