3-methylsulfanyl-1,1-di(propan-2-yloxy)propane

C10H22O2S — CID 57076323

IUPAC3-methylsulfanyl-1,1-di(propan-2-yloxy)propane
SMILESCSCCC(OC(C)C)OC(C)C
InChIInChI=1S/C10H22O2S/c1-8(2)11-10(6-7-13-5)12-9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyXYPNYVHVZYHBRL-UHFFFAOYSA-N
MW206.35 g/mol
LogP2.92
Rot. Bonds7

About 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane

3-methylsulfanyl-1,1-di(propan-2-yloxy)propane (PubChem CID 57076323) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane.

Molecular Properties

Compound Name3-methylsulfanyl-1,1-di(propan-2-yloxy)propane
PubChem CID57076323
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name3-methylsulfanyl-1,1-di(propan-2-yloxy)propane
SMILESCSCCC(OC(C)C)OC(C)C
InChIInChI=1S/C10H22O2S/c1-8(2)11-10(6-7-13-5)12-9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyXYPNYVHVZYHBRL-UHFFFAOYSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane?
The IUPAC name of 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane (CID 57076323) is 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane.
What is the SMILES notation for 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane?
The canonical SMILES for 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane is CSCCC(OC(C)C)OC(C)C.
What is the InChIKey of 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane?
The InChIKey is XYPNYVHVZYHBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-8(2)11-10(6-7-13-5)12-9(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane?
3-methylsulfanyl-1,1-di(propan-2-yloxy)propane has a molecular weight of 206.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,1-di(propan-2-yloxy)propane is sourced from PubChem (CID 57076323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).