2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole

C20H24OS4 — CID 54237462

IUPAC2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole
SMILESCCCCCCCCOc1ccc(C2=CSC(=C3SC=CS3)S2)cc1
InChIInChI=1S/C20H24OS4/c1-2-3-4-5-6-7-12-21-17-10-8-16(9-11-17)18-15-24-20(25-18)19-22-13-14-23-19/h8-11,13-15H,2-7,12H2,1H3
InChIKeyQNOVYNGZJUBDMZ-UHFFFAOYSA-N
MW408.68 g/mol
LogP8.28
Rot. Bonds9

About 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole

2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole (PubChem CID 54237462) has the molecular formula C20H24OS4 and a molecular weight of 408.68 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole
PubChem CID54237462
Molecular FormulaC20H24OS4
Molecular Weight408.68 g/mol
Exact Mass408.07
IUPAC Name2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole
SMILESCCCCCCCCOc1ccc(C2=CSC(=C3SC=CS3)S2)cc1
InChIInChI=1S/C20H24OS4/c1-2-3-4-5-6-7-12-21-17-10-8-16(9-11-17)18-15-24-20(25-18)19-22-13-14-23-19/h8-11,13-15H,2-7,12H2,1H3
InChIKeyQNOVYNGZJUBDMZ-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.68
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
1-pentoxy-4-phenylbenzene
CID 7021155
3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
CID 139802879
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole (CID 54237462) is 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole is CCCCCCCCOc1ccc(C2=CSC(=C3SC=CS3)S2)cc1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole?
The InChIKey is QNOVYNGZJUBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS4/c1-2-3-4-5-6-7-12-21-17-10-8-16(9-11-17)18-15-24-20(25-18)19-22-13-14-23-19/h8-11,13-15H,2-7,12H2,1H3.
What are the key properties of 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole?
2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole has a molecular weight of 408.68 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole is sourced from PubChem (CID 54237462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).