1-chloro-3-(methoxymethylsulfanyl)butane

C6H13ClOS — CID 55301310

IUPAC1-chloro-3-(methoxymethylsulfanyl)butane
SMILESCOCSC(C)CCCl
InChIInChI=1S/C6H13ClOS/c1-6(3-4-7)9-5-8-2/h6H,3-5H2,1-2H3
InChIKeyLNJWXFBKEWSDIG-UHFFFAOYSA-N
MW168.69 g/mol
LogP2.34
Rot. Bonds5

About 1-chloro-3-(methoxymethylsulfanyl)butane

1-chloro-3-(methoxymethylsulfanyl)butane (PubChem CID 55301310) has the molecular formula C6H13ClOS and a molecular weight of 168.69 g/mol. Its IUPAC name is 1-chloro-3-(methoxymethylsulfanyl)butane.

Molecular Properties

Compound Name1-chloro-3-(methoxymethylsulfanyl)butane
PubChem CID55301310
Molecular FormulaC6H13ClOS
Molecular Weight168.69 g/mol
Exact Mass168.04
IUPAC Name1-chloro-3-(methoxymethylsulfanyl)butane
SMILESCOCSC(C)CCCl
InChIInChI=1S/C6H13ClOS/c1-6(3-4-7)9-5-8-2/h6H,3-5H2,1-2H3
InChIKeyLNJWXFBKEWSDIG-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)butane?
The IUPAC name of 1-chloro-3-(methoxymethylsulfanyl)butane (CID 55301310) is 1-chloro-3-(methoxymethylsulfanyl)butane.
What is the SMILES notation for 1-chloro-3-(methoxymethylsulfanyl)butane?
The canonical SMILES for 1-chloro-3-(methoxymethylsulfanyl)butane is COCSC(C)CCCl.
What is the InChIKey of 1-chloro-3-(methoxymethylsulfanyl)butane?
The InChIKey is LNJWXFBKEWSDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClOS/c1-6(3-4-7)9-5-8-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-chloro-3-(methoxymethylsulfanyl)butane?
1-chloro-3-(methoxymethylsulfanyl)butane has a molecular weight of 168.69 g/mol, XLogP of 2.34, 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)butane is sourced from PubChem (CID 55301310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).