2-chloro-1-ethylsulfanyl-3-methoxypropane

C6H13ClOS — CID 154089278

IUPAC2-chloro-1-ethylsulfanyl-3-methoxypropane
SMILESCCSCC(Cl)COC
InChIInChI=1S/C6H13ClOS/c1-3-9-5-6(7)4-8-2/h6H,3-5H2,1-2H3
InChIKeyYBHJRTMTSIVPIW-UHFFFAOYSA-N
MW168.69 g/mol
LogP1.99
Rot. Bonds5

About 2-chloro-1-ethylsulfanyl-3-methoxypropane

2-chloro-1-ethylsulfanyl-3-methoxypropane (PubChem CID 154089278) has the molecular formula C6H13ClOS and a molecular weight of 168.69 g/mol. Its IUPAC name is 2-chloro-1-ethylsulfanyl-3-methoxypropane.

Molecular Properties

Compound Name2-chloro-1-ethylsulfanyl-3-methoxypropane
PubChem CID154089278
Molecular FormulaC6H13ClOS
Molecular Weight168.69 g/mol
Exact Mass168.04
IUPAC Name2-chloro-1-ethylsulfanyl-3-methoxypropane
SMILESCCSCC(Cl)COC
InChIInChI=1S/C6H13ClOS/c1-3-9-5-6(7)4-8-2/h6H,3-5H2,1-2H3
InChIKeyYBHJRTMTSIVPIW-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethylsulfanyl-3-methoxypropane?
The IUPAC name of 2-chloro-1-ethylsulfanyl-3-methoxypropane (CID 154089278) is 2-chloro-1-ethylsulfanyl-3-methoxypropane.
What is the SMILES notation for 2-chloro-1-ethylsulfanyl-3-methoxypropane?
The canonical SMILES for 2-chloro-1-ethylsulfanyl-3-methoxypropane is CCSCC(Cl)COC.
What is the InChIKey of 2-chloro-1-ethylsulfanyl-3-methoxypropane?
The InChIKey is YBHJRTMTSIVPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClOS/c1-3-9-5-6(7)4-8-2/h6H,3-5H2,1-2H3.
What are the key properties of 2-chloro-1-ethylsulfanyl-3-methoxypropane?
2-chloro-1-ethylsulfanyl-3-methoxypropane has a molecular weight of 168.69 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethylsulfanyl-3-methoxypropane is sourced from PubChem (CID 154089278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).