5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine

C25H48S2 — CID 10927774

IUPAC5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCC)SCCS1
InChIInChI=1S/C25H48S2/c1-3-5-7-9-11-12-13-14-15-17-19-21-25-24(26-22-23-27-25)20-18-16-10-8-6-4-2/h3-23H2,1-2H3
InChIKeyXMRORBHVKOUPDK-UHFFFAOYSA-N
MW412.79 g/mol
LogP10.13
Rot. Bonds19

About 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine

5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine (PubChem CID 10927774) has the molecular formula C25H48S2 and a molecular weight of 412.79 g/mol. Its IUPAC name is 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine
PubChem CID10927774
Molecular FormulaC25H48S2
Molecular Weight412.79 g/mol
Exact Mass412.32
IUPAC Name5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCC)SCCS1
InChIInChI=1S/C25H48S2/c1-3-5-7-9-11-12-13-14-15-17-19-21-25-24(26-22-23-27-25)20-18-16-10-8-6-4-2/h3-23H2,1-2H3
InChIKeyXMRORBHVKOUPDK-UHFFFAOYSA-N
XLogP10.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 510.13
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

(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
CID 5468236
4,5-Dimethyl-2-n-heptyl-3,6-dihydro-2h-thiapyran
CID 15130803
1-Pentadecylsulfanylcyclohexene
CID 10758367
4-Butylthio-3-tridecene
CID 85898457
Octadecylthiolin
CID 129760845
2,12-Dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene
CID 132519727
2,13-Dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene
CID 134847831
1-Decylsulfanylcyclohexene
CID 176422960
Dibenzo[c,h][1,6]dithiecin, 1,2,3,4,5,7,8,9,10,11,12,14-dodecahydro-
CID 586878
5-Butyl-6-propyl-2,3-dihydro-1,4-dithiine
CID 24976139
5,6-Dibutyl-2,3-dihydro-1,4-dithiine
CID 13203358
2,3-Dihexyl-5,6-dihydro-1,4-dithiin
CID 13203359

Frequently Asked Questions

What is the IUPAC name of 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine (CID 10927774) is 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine is CCCCCCCCCCCCCC1=C(CCCCCCCC)SCCS1.
What is the InChIKey of 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine?
The InChIKey is XMRORBHVKOUPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48S2/c1-3-5-7-9-11-12-13-14-15-17-19-21-25-24(26-22-23-27-25)20-18-16-10-8-6-4-2/h3-23H2,1-2H3.
What are the key properties of 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine?
5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine has a molecular weight of 412.79 g/mol, XLogP of 10.13, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-6-tridecyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 10927774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).