1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane

C7H15ClOS — CID 127003755

IUPAC1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane
SMILESCSCCOCC(C)CCl
InChIInChI=1S/C7H15ClOS/c1-7(5-8)6-9-3-4-10-2/h7H,3-6H2,1-2H3
InChIKeyACQBAEWQASUEHU-UHFFFAOYSA-N
MW182.72 g/mol
LogP2.24
Rot. Bonds6

About 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane

1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane (PubChem CID 127003755) has the molecular formula C7H15ClOS and a molecular weight of 182.72 g/mol. Its IUPAC name is 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane.

Molecular Properties

Compound Name1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane
PubChem CID127003755
Molecular FormulaC7H15ClOS
Molecular Weight182.72 g/mol
Exact Mass182.05
IUPAC Name1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane
SMILESCSCCOCC(C)CCl
InChIInChI=1S/C7H15ClOS/c1-7(5-8)6-9-3-4-10-2/h7H,3-6H2,1-2H3
InChIKeyACQBAEWQASUEHU-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.72
LogP ≤ 52.24
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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Related Compounds

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CID 104561148
1-(3-chloro-2-methylpropoxy)octane
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1-methylsulfanyl-2-(methylsulfanylmethoxy)ethane
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2-[[(2R)-3-chloro-2-methylpropoxy]methoxy]ethyl-trimethylsilane
CID 89211143
2-(2-methylsulfanylethoxy)ethanamine
CID 57125874
1-[bis(2-hydroxyethyl)amino]-3-(2-methylsulfanylethoxy)propan-2-ol
CID 156568864
1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 106180567
2-(2-methylsulfanylethoxy)butane
CID 104863796
1,4-dichloro-5-(2,5-dichloro-4-methylpentoxy)-2-methylpentane
CID 71421457
1-(chloromethoxy)-2-(tritiomethylsulfanyl)ethane
CID 59100871
1-chloro-4-methyl-2-(propoxymethyl)pentane
CID 165446574
1-(2-methylsulfanylethoxy)hexane
CID 104863791

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane?
The IUPAC name of 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane (CID 127003755) is 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane.
What is the SMILES notation for 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane?
The canonical SMILES for 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane is CSCCOCC(C)CCl.
What is the InChIKey of 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane?
The InChIKey is ACQBAEWQASUEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClOS/c1-7(5-8)6-9-3-4-10-2/h7H,3-6H2,1-2H3.
What are the key properties of 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane?
1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane has a molecular weight of 182.72 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane is sourced from PubChem (CID 127003755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).