1-chloro-3-(methoxymethylsulfanyl)propane

C5H11ClOS — CID 22568243

IUPAC1-chloro-3-(methoxymethylsulfanyl)propane
SMILESCOCSCCCCl
InChIInChI=1S/C5H11ClOS/c1-7-5-8-4-2-3-6/h2-5H2,1H3
InChIKeyXJRSICOBAWEVOK-UHFFFAOYSA-N
MW154.66 g/mol
LogP1.95
Rot. Bonds5

About 1-chloro-3-(methoxymethylsulfanyl)propane

1-chloro-3-(methoxymethylsulfanyl)propane (PubChem CID 22568243) has the molecular formula C5H11ClOS and a molecular weight of 154.66 g/mol. Its IUPAC name is 1-chloro-3-(methoxymethylsulfanyl)propane.

Molecular Properties

Compound Name1-chloro-3-(methoxymethylsulfanyl)propane
PubChem CID22568243
Molecular FormulaC5H11ClOS
Molecular Weight154.66 g/mol
Exact Mass154.02
IUPAC Name1-chloro-3-(methoxymethylsulfanyl)propane
SMILESCOCSCCCCl
InChIInChI=1S/C5H11ClOS/c1-7-5-8-4-2-3-6/h2-5H2,1H3
InChIKeyXJRSICOBAWEVOK-UHFFFAOYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.66
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chloro-3-(methoxymethylsulfanyl)propane?
The IUPAC name of 1-chloro-3-(methoxymethylsulfanyl)propane (CID 22568243) is 1-chloro-3-(methoxymethylsulfanyl)propane.
What is the SMILES notation for 1-chloro-3-(methoxymethylsulfanyl)propane?
The canonical SMILES for 1-chloro-3-(methoxymethylsulfanyl)propane is COCSCCCCl.
What is the InChIKey of 1-chloro-3-(methoxymethylsulfanyl)propane?
The InChIKey is XJRSICOBAWEVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClOS/c1-7-5-8-4-2-3-6/h2-5H2,1H3.
What are the key properties of 1-chloro-3-(methoxymethylsulfanyl)propane?
1-chloro-3-(methoxymethylsulfanyl)propane has a molecular weight of 154.66 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(methoxymethylsulfanyl)propane is sourced from PubChem (CID 22568243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).