1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane

C7H15ClOS — CID 22568272

IUPAC1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane
SMILESCOCSCC(C)(C)CCl
InChIInChI=1S/C7H15ClOS/c1-7(2,4-8)5-10-6-9-3/h4-6H2,1-3H3
InChIKeyFXBOYEGWIZVRDW-UHFFFAOYSA-N
MW182.72 g/mol
LogP2.59
Rot. Bonds5

About 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane

1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane (PubChem CID 22568272) has the molecular formula C7H15ClOS and a molecular weight of 182.72 g/mol. Its IUPAC name is 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane.

Molecular Properties

Compound Name1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane
PubChem CID22568272
Molecular FormulaC7H15ClOS
Molecular Weight182.72 g/mol
Exact Mass182.05
IUPAC Name1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane
SMILESCOCSCC(C)(C)CCl
InChIInChI=1S/C7H15ClOS/c1-7(2,4-8)5-10-6-9-3/h4-6H2,1-3H3
InChIKeyFXBOYEGWIZVRDW-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.72
LogP ≤ 52.59
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)-2,2-dimethylpropane?
The IUPAC name of 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane (CID 22568272) is 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane.
What is the SMILES notation for 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane?
The canonical SMILES for 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane is COCSCC(C)(C)CCl.
What is the InChIKey of 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane?
The InChIKey is FXBOYEGWIZVRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClOS/c1-7(2,4-8)5-10-6-9-3/h4-6H2,1-3H3.
What are the key properties of 1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane?
1-chloro-3-(methoxymethylsulfanyl)-2,2-dimethylpropane has a molecular weight of 182.72 g/mol, XLogP of 2.59, 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)-2,2-dimethylpropane is sourced from PubChem (CID 22568272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).