4,5-dibutylbenzene-1,2-dithiol

C14H22S2 — CID 140787148

IUPAC4,5-dibutylbenzene-1,2-dithiol
SMILESCCCCc1cc(S)c(S)cc1CCCC
InChIInChI=1S/C14H22S2/c1-3-5-7-11-9-13(15)14(16)10-12(11)8-6-4-2/h9-10,15-16H,3-8H2,1-2H3
InChIKeyLVXOTRHNIZNNAJ-UHFFFAOYSA-N
MW254.46 g/mol
LogP4.95
Rot. Bonds6

About 4,5-dibutylbenzene-1,2-dithiol

4,5-dibutylbenzene-1,2-dithiol (PubChem CID 140787148) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 4,5-dibutylbenzene-1,2-dithiol.

Molecular Properties

Compound Name4,5-dibutylbenzene-1,2-dithiol
PubChem CID140787148
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name4,5-dibutylbenzene-1,2-dithiol
SMILESCCCCc1cc(S)c(S)cc1CCCC
InChIInChI=1S/C14H22S2/c1-3-5-7-11-9-13(15)14(16)10-12(11)8-6-4-2/h9-10,15-16H,3-8H2,1-2H3
InChIKeyLVXOTRHNIZNNAJ-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.95
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

2,3,8,9-tetrabutyltetracene
CID 102053257
2-butyl-5-methylbenzenethiol
CID 126697745
5-amino-2-butylbenzenethiol
CID 57226028
2-butylbenzenethiol;trihydrofluoride
CID 173024842
4-butylthiophene-3-thiol
CID 86122597
2-heptylbenzene-1,4-dithiol
CID 67231552
4,5-dibutylphthalic acid
CID 57316661
2,4,6-tributyl-3-sulfanylphenol
CID 123276718
4,5-didecylbenzene-1,2-diol
CID 15667809
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
CID 88742598

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutylbenzene-1,2-dithiol?
The IUPAC name of 4,5-dibutylbenzene-1,2-dithiol (CID 140787148) is 4,5-dibutylbenzene-1,2-dithiol.
What is the SMILES notation for 4,5-dibutylbenzene-1,2-dithiol?
The canonical SMILES for 4,5-dibutylbenzene-1,2-dithiol is CCCCc1cc(S)c(S)cc1CCCC.
What is the InChIKey of 4,5-dibutylbenzene-1,2-dithiol?
The InChIKey is LVXOTRHNIZNNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-3-5-7-11-9-13(15)14(16)10-12(11)8-6-4-2/h9-10,15-16H,3-8H2,1-2H3.
What are the key properties of 4,5-dibutylbenzene-1,2-dithiol?
4,5-dibutylbenzene-1,2-dithiol has a molecular weight of 254.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutylbenzene-1,2-dithiol is sourced from PubChem (CID 140787148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).