3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol

C7H16OS2 — CID 130686194

IUPAC3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol
SMILESCCSCSCC(C)CO
InChIInChI=1S/C7H16OS2/c1-3-9-6-10-5-7(2)4-8/h7-8H,3-6H2,1-2H3
InChIKeyTVZDSRJIXSOJJG-UHFFFAOYSA-N
MW180.34 g/mol
LogP2.06
Rot. Bonds6

About 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol

3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol (PubChem CID 130686194) has the molecular formula C7H16OS2 and a molecular weight of 180.34 g/mol. Its IUPAC name is 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol
PubChem CID130686194
Molecular FormulaC7H16OS2
Molecular Weight180.34 g/mol
Exact Mass180.06
IUPAC Name3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol
SMILESCCSCSCC(C)CO
InChIInChI=1S/C7H16OS2/c1-3-9-6-10-5-7(2)4-8/h7-8H,3-6H2,1-2H3
InChIKeyTVZDSRJIXSOJJG-UHFFFAOYSA-N
XLogP2.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol?
The IUPAC name of 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol (CID 130686194) is 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol is CCSCSCC(C)CO.
What is the InChIKey of 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol?
The InChIKey is TVZDSRJIXSOJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS2/c1-3-9-6-10-5-7(2)4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol?
3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol has a molecular weight of 180.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethylsulfanyl)-2-methylpropan-1-ol is sourced from PubChem (CID 130686194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).