2,5-bis(4-propylphenyl)-1,3-dithiane

C22H28S2 — CID 88698105

IUPAC2,5-bis(4-propylphenyl)-1,3-dithiane
SMILESCCCc1ccc(C2CSC(c3ccc(CCC)cc3)SC2)cc1
InChIInChI=1S/C22H28S2/c1-3-5-17-7-11-19(12-8-17)21-15-23-22(24-16-21)20-13-9-18(6-4-2)10-14-20/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyHIDRKMRXVDPRBF-UHFFFAOYSA-N
MW356.60 g/mol
LogP6.85
Rot. Bonds6

About 2,5-bis(4-propylphenyl)-1,3-dithiane

2,5-bis(4-propylphenyl)-1,3-dithiane (PubChem CID 88698105) has the molecular formula C22H28S2 and a molecular weight of 356.60 g/mol. Its IUPAC name is 2,5-bis(4-propylphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2,5-bis(4-propylphenyl)-1,3-dithiane
PubChem CID88698105
Molecular FormulaC22H28S2
Molecular Weight356.60 g/mol
Exact Mass356.16
IUPAC Name2,5-bis(4-propylphenyl)-1,3-dithiane
SMILESCCCc1ccc(C2CSC(c3ccc(CCC)cc3)SC2)cc1
InChIInChI=1S/C22H28S2/c1-3-5-17-7-11-19(12-8-17)21-15-23-22(24-16-21)20-13-9-18(6-4-2)10-14-20/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyHIDRKMRXVDPRBF-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-4-[4-(4-propylphenyl)cyclohexyl]benzene
CID 140788276
3-(4-propylphenyl)oxetane
CID 130361103
2,5-bis[4-(4-propylphenyl)cyclohexyl]furan
CID 141384048
1-(4-cyclohexylcyclohexyl)-4-propylbenzene
CID 57093507
(2S)-2-(4-propylphenyl)aziridine
CID 55263865
4-(4-propylphenyl)cyclohexane-1-carbaldehyde
CID 86668457
(2R,4aR,8aR)-2-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56620245
3-(4-propylphenyl)oxane
CID 21248099
1-(3-bromocyclohexyl)-4-propylbenzene
CID 64506484
3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane
CID 25256858
3-(4-propylphenyl)cyclohexan-1-one
CID 64521897
2-(4-methylcyclohexyl)-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837511

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-propylphenyl)-1,3-dithiane?
The IUPAC name of 2,5-bis(4-propylphenyl)-1,3-dithiane (CID 88698105) is 2,5-bis(4-propylphenyl)-1,3-dithiane.
What is the SMILES notation for 2,5-bis(4-propylphenyl)-1,3-dithiane?
The canonical SMILES for 2,5-bis(4-propylphenyl)-1,3-dithiane is CCCc1ccc(C2CSC(c3ccc(CCC)cc3)SC2)cc1.
What is the InChIKey of 2,5-bis(4-propylphenyl)-1,3-dithiane?
The InChIKey is HIDRKMRXVDPRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28S2/c1-3-5-17-7-11-19(12-8-17)21-15-23-22(24-16-21)20-13-9-18(6-4-2)10-14-20/h7-14,21-22H,3-6,15-16H2,1-2H3.
What are the key properties of 2,5-bis(4-propylphenyl)-1,3-dithiane?
2,5-bis(4-propylphenyl)-1,3-dithiane has a molecular weight of 356.60 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-propylphenyl)-1,3-dithiane is sourced from PubChem (CID 88698105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).