2,2-dimethylpropane-1,1-dithiol;ethane

C7H18S2 — CID 163890035

IUPAC2,2-dimethylpropane-1,1-dithiol;ethane
SMILESCC.CC(C)(C)C(S)S
InChIInChI=1S/C5H12S2.C2H6/c1-5(2,3)4(6)7;1-2/h4,6-7H,1-3H3;1-2H3
InChIKeyQATOSSSXVKIUDB-UHFFFAOYSA-N
MW166.35 g/mol
LogP3.24
Rot. Bonds

About 2,2-dimethylpropane-1,1-dithiol;ethane

2,2-dimethylpropane-1,1-dithiol;ethane (PubChem CID 163890035) has the molecular formula C7H18S2 and a molecular weight of 166.35 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,1-dithiol;ethane.

Molecular Properties

Compound Name2,2-dimethylpropane-1,1-dithiol;ethane
PubChem CID163890035
Molecular FormulaC7H18S2
Molecular Weight166.35 g/mol
Exact Mass166.08
IUPAC Name2,2-dimethylpropane-1,1-dithiol;ethane
SMILESCC.CC(C)(C)C(S)S
InChIInChI=1S/C5H12S2.C2H6/c1-5(2,3)4(6)7;1-2/h4,6-7H,1-3H3;1-2H3
InChIKeyQATOSSSXVKIUDB-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3,3-dimethylbutane-2-thiol
CID 116868560
3-tert-butyl-2,4,4-trimethylpentane-2-thiol
CID 87156736
2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride
CID 88847380
bis(2,3-dimethylbutane);2,2,3,3-tetramethylbutane
CID 162068372
antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)
CID 159720843
1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol
CID 87915713
2,2-dimethylpropane;ethane;methane
CID 157153388
bis(2,2-dimethylpropane);ethane;methane
CID 161072251
2,3-dimethylbutane;ethane
CID 143330980
2,2-dimethyl-1-propylsulfanylpropane-1-thiol
CID 173064333
ethane;1,1,1-trifluoro-2-methylpropane
CID 155727070
3,3-dimethylbutan-2-ylphosphane
CID 57029329

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,1-dithiol;ethane?
The IUPAC name of 2,2-dimethylpropane-1,1-dithiol;ethane (CID 163890035) is 2,2-dimethylpropane-1,1-dithiol;ethane.
What is the SMILES notation for 2,2-dimethylpropane-1,1-dithiol;ethane?
The canonical SMILES for 2,2-dimethylpropane-1,1-dithiol;ethane is CC.CC(C)(C)C(S)S.
What is the InChIKey of 2,2-dimethylpropane-1,1-dithiol;ethane?
The InChIKey is QATOSSSXVKIUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S2.C2H6/c1-5(2,3)4(6)7;1-2/h4,6-7H,1-3H3;1-2H3.
What are the key properties of 2,2-dimethylpropane-1,1-dithiol;ethane?
2,2-dimethylpropane-1,1-dithiol;ethane has a molecular weight of 166.35 g/mol, XLogP of 3.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,1-dithiol;ethane is sourced from PubChem (CID 163890035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).