2,8-dimethylnonane-3,7-dithiol

C11H24S2 — CID 57231773

IUPAC2,8-dimethylnonane-3,7-dithiol
SMILESCC(C)C(S)CCCC(S)C(C)C
InChIInChI=1S/C11H24S2/c1-8(2)10(12)6-5-7-11(13)9(3)4/h8-13H,5-7H2,1-4H3
InChIKeyRLOMJCJXMCAJCR-UHFFFAOYSA-N
MW220.45 g/mol
LogP4.07
Rot. Bonds6

About 2,8-dimethylnonane-3,7-dithiol

2,8-dimethylnonane-3,7-dithiol (PubChem CID 57231773) has the molecular formula C11H24S2 and a molecular weight of 220.45 g/mol. Its IUPAC name is 2,8-dimethylnonane-3,7-dithiol.

Molecular Properties

Compound Name2,8-dimethylnonane-3,7-dithiol
PubChem CID57231773
Molecular FormulaC11H24S2
Molecular Weight220.45 g/mol
Exact Mass220.13
IUPAC Name2,8-dimethylnonane-3,7-dithiol
SMILESCC(C)C(S)CCCC(S)C(C)C
InChIInChI=1S/C11H24S2/c1-8(2)10(12)6-5-7-11(13)9(3)4/h8-13H,5-7H2,1-4H3
InChIKeyRLOMJCJXMCAJCR-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylnonane-3,7-dithiol?
The IUPAC name of 2,8-dimethylnonane-3,7-dithiol (CID 57231773) is 2,8-dimethylnonane-3,7-dithiol.
What is the SMILES notation for 2,8-dimethylnonane-3,7-dithiol?
The canonical SMILES for 2,8-dimethylnonane-3,7-dithiol is CC(C)C(S)CCCC(S)C(C)C.
What is the InChIKey of 2,8-dimethylnonane-3,7-dithiol?
The InChIKey is RLOMJCJXMCAJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S2/c1-8(2)10(12)6-5-7-11(13)9(3)4/h8-13H,5-7H2,1-4H3.
What are the key properties of 2,8-dimethylnonane-3,7-dithiol?
2,8-dimethylnonane-3,7-dithiol has a molecular weight of 220.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylnonane-3,7-dithiol is sourced from PubChem (CID 57231773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).