1,2-bis(4-propylphenyl)ethane-1,2-dithiol

C20H26S2 — CID 101102622

IUPAC1,2-bis(4-propylphenyl)ethane-1,2-dithiol
SMILESCCCc1ccc(C(S)C(S)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H26S2/c1-3-5-15-7-11-17(12-8-15)19(21)20(22)18-13-9-16(6-4-2)10-14-18/h7-14,19-22H,3-6H2,1-2H3
InChIKeyDTYFQQZEOIQFJE-UHFFFAOYSA-N
MW330.56 g/mol
LogP6.23
Rot. Bonds7

About 1,2-bis(4-propylphenyl)ethane-1,2-dithiol

1,2-bis(4-propylphenyl)ethane-1,2-dithiol (PubChem CID 101102622) has the molecular formula C20H26S2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1,2-bis(4-propylphenyl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1,2-bis(4-propylphenyl)ethane-1,2-dithiol
PubChem CID101102622
Molecular FormulaC20H26S2
Molecular Weight330.56 g/mol
Exact Mass330.15
IUPAC Name1,2-bis(4-propylphenyl)ethane-1,2-dithiol
SMILESCCCc1ccc(C(S)C(S)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H26S2/c1-3-5-15-7-11-17(12-8-15)19(21)20(22)18-13-9-16(6-4-2)10-14-18/h7-14,19-22H,3-6H2,1-2H3
InChIKeyDTYFQQZEOIQFJE-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-octylphenyl)ethane-1,2-dithiol
CID 101102627
dimethylamino-(4-propylphenyl)methanethiol
CID 116909375
(1S)-1-(4-propylphenyl)ethanamine
CID 7047688
1-(1-chloropropyl)-4-propylbenzene
CID 63432383
N-methyl-3-(4-propylphenyl)butan-2-amine
CID 66438296
2-(methylamino)-2-(4-propylphenyl)ethanethiol
CID 116830608
2,2-dimethyl-1-(4-propylphenyl)propan-1-amine
CID 43198125
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
4-methyl-3-(4-propylphenyl)pentan-1-amine
CID 112507881
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
2-amino-2-(4-propylphenyl)acetonitrile
CID 90203158
1-[chloro-(4-propan-2-ylphenyl)methyl]-4-propylbenzene
CID 63432561

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-propylphenyl)ethane-1,2-dithiol?
The IUPAC name of 1,2-bis(4-propylphenyl)ethane-1,2-dithiol (CID 101102622) is 1,2-bis(4-propylphenyl)ethane-1,2-dithiol.
What is the SMILES notation for 1,2-bis(4-propylphenyl)ethane-1,2-dithiol?
The canonical SMILES for 1,2-bis(4-propylphenyl)ethane-1,2-dithiol is CCCc1ccc(C(S)C(S)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-propylphenyl)ethane-1,2-dithiol?
The InChIKey is DTYFQQZEOIQFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S2/c1-3-5-15-7-11-17(12-8-15)19(21)20(22)18-13-9-16(6-4-2)10-14-18/h7-14,19-22H,3-6H2,1-2H3.
What are the key properties of 1,2-bis(4-propylphenyl)ethane-1,2-dithiol?
1,2-bis(4-propylphenyl)ethane-1,2-dithiol has a molecular weight of 330.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-propylphenyl)ethane-1,2-dithiol is sourced from PubChem (CID 101102622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).