1-chloro-3-(2-methoxyethylsulfanyl)propane

C6H13ClOS — CID 43445840

IUPAC1-chloro-3-(2-methoxyethylsulfanyl)propane
SMILESCOCCSCCCCl
InChIInChI=1S/C6H13ClOS/c1-8-4-6-9-5-2-3-7/h2-6H2,1H3
InChIKeyVPSVAWWCMGSVEX-UHFFFAOYSA-N
MW168.69 g/mol
LogP1.99
Rot. Bonds6

About 1-chloro-3-(2-methoxyethylsulfanyl)propane

1-chloro-3-(2-methoxyethylsulfanyl)propane (PubChem CID 43445840) has the molecular formula C6H13ClOS and a molecular weight of 168.69 g/mol. Its IUPAC name is 1-chloro-3-(2-methoxyethylsulfanyl)propane.

Molecular Properties

Compound Name1-chloro-3-(2-methoxyethylsulfanyl)propane
PubChem CID43445840
Molecular FormulaC6H13ClOS
Molecular Weight168.69 g/mol
Exact Mass168.04
IUPAC Name1-chloro-3-(2-methoxyethylsulfanyl)propane
SMILESCOCCSCCCCl
InChIInChI=1S/C6H13ClOS/c1-8-4-6-9-5-2-3-7/h2-6H2,1H3
InChIKeyVPSVAWWCMGSVEX-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.69
LogP ≤ 51.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methoxyethylsulfanyl)propane?
The IUPAC name of 1-chloro-3-(2-methoxyethylsulfanyl)propane (CID 43445840) is 1-chloro-3-(2-methoxyethylsulfanyl)propane.
What is the SMILES notation for 1-chloro-3-(2-methoxyethylsulfanyl)propane?
The canonical SMILES for 1-chloro-3-(2-methoxyethylsulfanyl)propane is COCCSCCCCl.
What is the InChIKey of 1-chloro-3-(2-methoxyethylsulfanyl)propane?
The InChIKey is VPSVAWWCMGSVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClOS/c1-8-4-6-9-5-2-3-7/h2-6H2,1H3.
What are the key properties of 1-chloro-3-(2-methoxyethylsulfanyl)propane?
1-chloro-3-(2-methoxyethylsulfanyl)propane has a molecular weight of 168.69 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methoxyethylsulfanyl)propane is sourced from PubChem (CID 43445840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).