3,4,5-trimethylheptane-2,6-dithiol

C10H22S2 — CID 167280978

IUPAC3,4,5-trimethylheptane-2,6-dithiol
SMILESCC(S)C(C)C(C)C(C)C(C)S
InChIInChI=1S/C10H22S2/c1-6(7(2)9(4)11)8(3)10(5)12/h6-12H,1-5H3
InChIKeyFSOZKIXNOWYPDI-UHFFFAOYSA-N
MW206.42 g/mol
LogP3.53
Rot. Bonds4

About 3,4,5-trimethylheptane-2,6-dithiol

3,4,5-trimethylheptane-2,6-dithiol (PubChem CID 167280978) has the molecular formula C10H22S2 and a molecular weight of 206.42 g/mol. Its IUPAC name is 3,4,5-trimethylheptane-2,6-dithiol.

Molecular Properties

Compound Name3,4,5-trimethylheptane-2,6-dithiol
PubChem CID167280978
Molecular FormulaC10H22S2
Molecular Weight206.42 g/mol
Exact Mass206.12
IUPAC Name3,4,5-trimethylheptane-2,6-dithiol
SMILESCC(S)C(C)C(C)C(C)C(C)S
InChIInChI=1S/C10H22S2/c1-6(7(2)9(4)11)8(3)10(5)12/h6-12H,1-5H3
InChIKeyFSOZKIXNOWYPDI-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.42
LogP ≤ 53.53
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 3,4,5-trimethylheptane-2,6-dithiol?
The IUPAC name of 3,4,5-trimethylheptane-2,6-dithiol (CID 167280978) is 3,4,5-trimethylheptane-2,6-dithiol.
What is the SMILES notation for 3,4,5-trimethylheptane-2,6-dithiol?
The canonical SMILES for 3,4,5-trimethylheptane-2,6-dithiol is CC(S)C(C)C(C)C(C)C(C)S.
What is the InChIKey of 3,4,5-trimethylheptane-2,6-dithiol?
The InChIKey is FSOZKIXNOWYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S2/c1-6(7(2)9(4)11)8(3)10(5)12/h6-12H,1-5H3.
What are the key properties of 3,4,5-trimethylheptane-2,6-dithiol?
3,4,5-trimethylheptane-2,6-dithiol has a molecular weight of 206.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylheptane-2,6-dithiol is sourced from PubChem (CID 167280978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).