dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane

C7H18S2 — CID 123278926

IUPACdimethyl-pentan-2-yl-sulfanyl-λ4-sulfane
SMILESCCCC(C)S(C)(C)S
InChIInChI=1S/C7H18S2/c1-5-6-7(2)9(3,4)8/h7-8H,5-6H2,1-4H3
InChIKeySASZCLSSXPAKND-UHFFFAOYSA-N
MW166.35 g/mol
LogP3.08
Rot. Bonds3

About dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane

dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane (PubChem CID 123278926) has the molecular formula C7H18S2 and a molecular weight of 166.35 g/mol. Its IUPAC name is dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-pentan-2-yl-sulfanyl-λ4-sulfane
PubChem CID123278926
Molecular FormulaC7H18S2
Molecular Weight166.35 g/mol
Exact Mass166.08
IUPAC Namedimethyl-pentan-2-yl-sulfanyl-λ4-sulfane
SMILESCCCC(C)S(C)(C)S
InChIInChI=1S/C7H18S2/c1-5-6-7(2)9(3,4)8/h7-8H,5-6H2,1-4H3
InChIKeySASZCLSSXPAKND-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane?
The IUPAC name of dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane (CID 123278926) is dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane.
What is the SMILES notation for dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane?
The canonical SMILES for dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane is CCCC(C)S(C)(C)S.
What is the InChIKey of dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane?
The InChIKey is SASZCLSSXPAKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18S2/c1-5-6-7(2)9(3,4)8/h7-8H,5-6H2,1-4H3.
What are the key properties of dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane?
dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane has a molecular weight of 166.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane is sourced from PubChem (CID 123278926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).