2-heptylbenzene-1,4-dithiol

C13H20S2 — CID 67231552

IUPAC2-heptylbenzene-1,4-dithiol
SMILESCCCCCCCc1cc(S)ccc1S
InChIInChI=1S/C13H20S2/c1-2-3-4-5-6-7-11-10-12(14)8-9-13(11)15/h8-10,14-15H,2-7H2,1H3
InChIKeyGTXCRCBWGBBVGX-UHFFFAOYSA-N
MW240.44 g/mol
LogP4.78
Rot. Bonds6

About 2-heptylbenzene-1,4-dithiol

2-heptylbenzene-1,4-dithiol (PubChem CID 67231552) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 2-heptylbenzene-1,4-dithiol.

Molecular Properties

Compound Name2-heptylbenzene-1,4-dithiol
PubChem CID67231552
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name2-heptylbenzene-1,4-dithiol
SMILESCCCCCCCc1cc(S)ccc1S
InChIInChI=1S/C13H20S2/c1-2-3-4-5-6-7-11-10-12(14)8-9-13(11)15/h8-10,14-15H,2-7H2,1H3
InChIKeyGTXCRCBWGBBVGX-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-decylbenzenethiol
CID 19016655
2-ethylbenzene-1,4-dithiol
CID 67232753
3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol
CID 135674976
4-hexyl-2-methylbenzenethiol
CID 139814774
4-octadecyl-3-(2-sulfanylethoxy)benzenethiol
CID 57087147
4-octylbenzene-1,2-dithiol
CID 139661282
1-dodecyl-2-hexylbenzene
CID 19371073
4,5-dibutylbenzene-1,2-dithiol
CID 140787148
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 2-heptylbenzene-1,4-dithiol?
The IUPAC name of 2-heptylbenzene-1,4-dithiol (CID 67231552) is 2-heptylbenzene-1,4-dithiol.
What is the SMILES notation for 2-heptylbenzene-1,4-dithiol?
The canonical SMILES for 2-heptylbenzene-1,4-dithiol is CCCCCCCc1cc(S)ccc1S.
What is the InChIKey of 2-heptylbenzene-1,4-dithiol?
The InChIKey is GTXCRCBWGBBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-2-3-4-5-6-7-11-10-12(14)8-9-13(11)15/h8-10,14-15H,2-7H2,1H3.
What are the key properties of 2-heptylbenzene-1,4-dithiol?
2-heptylbenzene-1,4-dithiol has a molecular weight of 240.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylbenzene-1,4-dithiol is sourced from PubChem (CID 67231552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).