2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane

C10H19ClOS — CID 103144058

IUPAC2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane
SMILESCC1CCC(CSC(C)CCCl)O1
InChIInChI=1S/C10H19ClOS/c1-8-3-4-10(12-8)7-13-9(2)5-6-11/h8-10H,3-7H2,1-2H3
InChIKeyYESLZKJXOYLSKJ-UHFFFAOYSA-N
MW222.78 g/mol
LogP3.30
Rot. Bonds5

About 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane

2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane (PubChem CID 103144058) has the molecular formula C10H19ClOS and a molecular weight of 222.78 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane
PubChem CID103144058
Molecular FormulaC10H19ClOS
Molecular Weight222.78 g/mol
Exact Mass222.08
IUPAC Name2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane
SMILESCC1CCC(CSC(C)CCCl)O1
InChIInChI=1S/C10H19ClOS/c1-8-3-4-10(12-8)7-13-9(2)5-6-11/h8-10H,3-7H2,1-2H3
InChIKeyYESLZKJXOYLSKJ-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-Chloropropyl)-2-ethyl-1,3-oxathiolane
CID 100998761
2-(1-Chloropentyl)-1,3-oxathiolane
CID 21762781
1-Chloro-3-methylsulfanyl-1-propoxyhexane
CID 17879714
1-Chloro-6-(3-methylsulfanylpropoxy)hexane
CID 22568258
1-Chloro-2-(2-hexylsulfanylethoxy)cyclopentane
CID 3363599
1-(Chloromethyl)-1-(2-hexylthioethoxy)pentane
CID 3576590
(1S)-1-chloro-2-(2-hexylthioethoxy)cyclopentane
CID 18526978
(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
CID 40535155
cis-(1S,2R)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane
CID 40535157
(2R)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
CID 40535158
trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane
CID 40535160
1-(1-Chloro-2-methoxybutyl)sulfanylhexane
CID 53476485

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane (CID 103144058) is 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane is CC1CCC(CSC(C)CCCl)O1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane?
The InChIKey is YESLZKJXOYLSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClOS/c1-8-3-4-10(12-8)7-13-9(2)5-6-11/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane?
2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane has a molecular weight of 222.78 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane is sourced from PubChem (CID 103144058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).