1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol

C9H18O2S2 — CID 146749857

IUPAC1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)OC1CSCCS1
InChIInChI=1S/C9H18O2S2/c1-9(2,3)8(10)11-7-6-12-4-5-13-7/h7-8,10H,4-6H2,1-3H3
InChIKeyRMZUDSYVSAHAHC-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.17
Rot. Bonds2

About 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol

1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol (PubChem CID 146749857) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol
PubChem CID146749857
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)OC1CSCCS1
InChIInChI=1S/C9H18O2S2/c1-9(2,3)8(10)11-7-6-12-4-5-13-7/h7-8,10H,4-6H2,1-3H3
InChIKeyRMZUDSYVSAHAHC-UHFFFAOYSA-N
XLogP2.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol (CID 146749857) is 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol is CC(C)(C)C(O)OC1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol?
The InChIKey is RMZUDSYVSAHAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-9(2,3)8(10)11-7-6-12-4-5-13-7/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol?
1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol has a molecular weight of 222.37 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yloxy)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 146749857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).