5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine

C36H70S4 — CID 3117137

IUPAC5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SCCS1
InChIInChI=1S/C36H70S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-35-36(40-34-33-39-35)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyJJTJEJAVKNDORH-UHFFFAOYSA-N
MW631.22 g/mol
LogP15.02
Rot. Bonds32

About 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine

5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine (PubChem CID 3117137) has the molecular formula C36H70S4 and a molecular weight of 631.22 g/mol. Its IUPAC name is 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
PubChem CID3117137
Molecular FormulaC36H70S4
Molecular Weight631.22 g/mol
Exact Mass630.44
IUPAC Name5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SCCS1
InChIInChI=1S/C36H70S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-35-36(40-34-33-39-35)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyJJTJEJAVKNDORH-UHFFFAOYSA-N
XLogP15.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine
CID 101253027
1-hexylsulfanyloxysulfanylhexane
CID 87712017
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[3-[[2-(1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 101356004
2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene
CID 71361773
2-hexylsulfanyl-5-[5-[5-[5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 15187094
1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
CID 10700446
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine (CID 3117137) is 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine is CCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SCCS1.
What is the InChIKey of 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine?
The InChIKey is JJTJEJAVKNDORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-35-36(40-34-33-39-35)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine?
5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine has a molecular weight of 631.22 g/mol, XLogP of 15.02, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 3117137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).