1-methylsulfanyl-3-propoxypropane

C7H16OS — CID 54436238

IUPAC1-methylsulfanyl-3-propoxypropane
SMILESCCCOCCCSC
InChIInChI=1S/C7H16OS/c1-3-5-8-6-4-7-9-2/h3-7H2,1-2H3
InChIKeyRCWHUWCMCCONLG-UHFFFAOYSA-N
MW148.27 g/mol
LogP2.17
Rot. Bonds6

About 1-methylsulfanyl-3-propoxypropane

1-methylsulfanyl-3-propoxypropane (PubChem CID 54436238) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 1-methylsulfanyl-3-propoxypropane.

Molecular Properties

Compound Name1-methylsulfanyl-3-propoxypropane
PubChem CID54436238
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name1-methylsulfanyl-3-propoxypropane
SMILESCCCOCCCSC
InChIInChI=1S/C7H16OS/c1-3-5-8-6-4-7-9-2/h3-7H2,1-2H3
InChIKeyRCWHUWCMCCONLG-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-propoxypropane?
The IUPAC name of 1-methylsulfanyl-3-propoxypropane (CID 54436238) is 1-methylsulfanyl-3-propoxypropane.
What is the SMILES notation for 1-methylsulfanyl-3-propoxypropane?
The canonical SMILES for 1-methylsulfanyl-3-propoxypropane is CCCOCCCSC.
What is the InChIKey of 1-methylsulfanyl-3-propoxypropane?
The InChIKey is RCWHUWCMCCONLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-3-5-8-6-4-7-9-2/h3-7H2,1-2H3.
What are the key properties of 1-methylsulfanyl-3-propoxypropane?
1-methylsulfanyl-3-propoxypropane has a molecular weight of 148.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-propoxypropane is sourced from PubChem (CID 54436238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).