1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol

C7H16O2S2 — CID 169266889

IUPAC1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol
SMILESCSSC(OC(C)C)C(C)O
InChIInChI=1S/C7H16O2S2/c1-5(2)9-7(6(3)8)11-10-4/h5-8H,1-4H3
InChIKeyCUSHAJZSVJPAHC-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.13
Rot. Bonds5

About 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol

1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol (PubChem CID 169266889) has the molecular formula C7H16O2S2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol
PubChem CID169266889
Molecular FormulaC7H16O2S2
Molecular Weight196.34 g/mol
Exact Mass196.06
IUPAC Name1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol
SMILESCSSC(OC(C)C)C(C)O
InChIInChI=1S/C7H16O2S2/c1-5(2)9-7(6(3)8)11-10-4/h5-8H,1-4H3
InChIKeyCUSHAJZSVJPAHC-UHFFFAOYSA-N
XLogP2.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol (CID 169266889) is 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol is CSSC(OC(C)C)C(C)O.
What is the InChIKey of 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol?
The InChIKey is CUSHAJZSVJPAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S2/c1-5(2)9-7(6(3)8)11-10-4/h5-8H,1-4H3.
What are the key properties of 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol?
1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol has a molecular weight of 196.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)-1-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 169266889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).