3-methylsulfanyl-1,1-dipropoxypropane

C10H22O2S — CID 23340019

IUPAC3-methylsulfanyl-1,1-dipropoxypropane
SMILESCCCOC(CCSC)OCCC
InChIInChI=1S/C10H22O2S/c1-4-7-11-10(6-9-13-3)12-8-5-2/h10H,4-9H2,1-3H3
InChIKeyCBGBLYPIRCYVGZ-UHFFFAOYSA-N
MW206.35 g/mol
LogP2.92
Rot. Bonds9

About 3-methylsulfanyl-1,1-dipropoxypropane

3-methylsulfanyl-1,1-dipropoxypropane (PubChem CID 23340019) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 3-methylsulfanyl-1,1-dipropoxypropane.

Molecular Properties

Compound Name3-methylsulfanyl-1,1-dipropoxypropane
PubChem CID23340019
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name3-methylsulfanyl-1,1-dipropoxypropane
SMILESCCCOC(CCSC)OCCC
InChIInChI=1S/C10H22O2S/c1-4-7-11-10(6-9-13-3)12-8-5-2/h10H,4-9H2,1-3H3
InChIKeyCBGBLYPIRCYVGZ-UHFFFAOYSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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-dipropoxypropane?
The IUPAC name of 3-methylsulfanyl-1,1-dipropoxypropane (CID 23340019) is 3-methylsulfanyl-1,1-dipropoxypropane.
What is the SMILES notation for 3-methylsulfanyl-1,1-dipropoxypropane?
The canonical SMILES for 3-methylsulfanyl-1,1-dipropoxypropane is CCCOC(CCSC)OCCC.
What is the InChIKey of 3-methylsulfanyl-1,1-dipropoxypropane?
The InChIKey is CBGBLYPIRCYVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-4-7-11-10(6-9-13-3)12-8-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 3-methylsulfanyl-1,1-dipropoxypropane?
3-methylsulfanyl-1,1-dipropoxypropane has a molecular weight of 206.35 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,1-dipropoxypropane is sourced from PubChem (CID 23340019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).