5-methylnonane-2,6-dithiol

C10H22S2 — CID 130311587

IUPAC5-methylnonane-2,6-dithiol
SMILESCCCC(S)C(C)CCC(C)S
InChIInChI=1S/C10H22S2/c1-4-5-10(12)8(2)6-7-9(3)11/h8-12H,4-7H2,1-3H3
InChIKeyBURQBJSAOGEPEI-UHFFFAOYSA-N
MW206.42 g/mol
LogP3.82
Rot. Bonds6

About 5-methylnonane-2,6-dithiol

5-methylnonane-2,6-dithiol (PubChem CID 130311587) has the molecular formula C10H22S2 and a molecular weight of 206.42 g/mol. Its IUPAC name is 5-methylnonane-2,6-dithiol.

Molecular Properties

Compound Name5-methylnonane-2,6-dithiol
PubChem CID130311587
Molecular FormulaC10H22S2
Molecular Weight206.42 g/mol
Exact Mass206.12
IUPAC Name5-methylnonane-2,6-dithiol
SMILESCCCC(S)C(C)CCC(C)S
InChIInChI=1S/C10H22S2/c1-4-5-10(12)8(2)6-7-9(3)11/h8-12H,4-7H2,1-3H3
InChIKeyBURQBJSAOGEPEI-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.42
LogP ≤ 53.82
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 5-methylnonane-2,6-dithiol?
The IUPAC name of 5-methylnonane-2,6-dithiol (CID 130311587) is 5-methylnonane-2,6-dithiol.
What is the SMILES notation for 5-methylnonane-2,6-dithiol?
The canonical SMILES for 5-methylnonane-2,6-dithiol is CCCC(S)C(C)CCC(C)S.
What is the InChIKey of 5-methylnonane-2,6-dithiol?
The InChIKey is BURQBJSAOGEPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S2/c1-4-5-10(12)8(2)6-7-9(3)11/h8-12H,4-7H2,1-3H3.
What are the key properties of 5-methylnonane-2,6-dithiol?
5-methylnonane-2,6-dithiol has a molecular weight of 206.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylnonane-2,6-dithiol is sourced from PubChem (CID 130311587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).