3-(3-chloropropylsulfanyl)-2-methyloxolane

C8H15ClOS — CID 107746810

IUPAC3-(3-chloropropylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCCl
InChIInChI=1S/C8H15ClOS/c1-7-8(3-5-10-7)11-6-2-4-9/h7-8H,2-6H2,1H3
InChIKeyXLSZXIFMMYEGFP-UHFFFAOYSA-N
MW194.73 g/mol
LogP2.53
Rot. Bonds4

About 3-(3-chloropropylsulfanyl)-2-methyloxolane

3-(3-chloropropylsulfanyl)-2-methyloxolane (PubChem CID 107746810) has the molecular formula C8H15ClOS and a molecular weight of 194.73 g/mol. Its IUPAC name is 3-(3-chloropropylsulfanyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(3-chloropropylsulfanyl)-2-methyloxolane
PubChem CID107746810
Molecular FormulaC8H15ClOS
Molecular Weight194.73 g/mol
Exact Mass194.05
IUPAC Name3-(3-chloropropylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCCl
InChIInChI=1S/C8H15ClOS/c1-7-8(3-5-10-7)11-6-2-4-9/h7-8H,2-6H2,1H3
InChIKeyXLSZXIFMMYEGFP-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.73
LogP ≤ 52.53
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

5-(Chloromethyl)-2,2-dimethyl-1,3-oxathiolane
CID 39232
2-(Chloromethyl)-1-oxa-4-thiaspiro[4.5]decane
CID 317121
2-(1-Chloroethyl)-5-(chloromethyl)-2-methyl-1,3-oxathiolane
CID 13618519
2-(3-Chloropropyl)-2-ethyl-1,3-oxathiolane
CID 100998761
2-(1-Chloropentyl)-1,3-oxathiolane
CID 21762781
5-(Chloromethyl)-2-methyl-1,3-oxathiolane
CID 12239987
1-(Chloromethyl)-1-(2-hexylthioethoxy)pentane
CID 3576590
3-Chloro-2-ethoxythiolane
CID 12295755
2-(Chloromethyl)-1-oxa-4-thiaspiro[4.4]nonane
CID 12859442
3-Chloro-2-propoxythiolane
CID 14869215
(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
CID 40535155
(2R)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
CID 40535158

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylsulfanyl)-2-methyloxolane?
The IUPAC name of 3-(3-chloropropylsulfanyl)-2-methyloxolane (CID 107746810) is 3-(3-chloropropylsulfanyl)-2-methyloxolane.
What is the SMILES notation for 3-(3-chloropropylsulfanyl)-2-methyloxolane?
The canonical SMILES for 3-(3-chloropropylsulfanyl)-2-methyloxolane is CC1OCCC1SCCCCl.
What is the InChIKey of 3-(3-chloropropylsulfanyl)-2-methyloxolane?
The InChIKey is XLSZXIFMMYEGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClOS/c1-7-8(3-5-10-7)11-6-2-4-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-(3-chloropropylsulfanyl)-2-methyloxolane?
3-(3-chloropropylsulfanyl)-2-methyloxolane has a molecular weight of 194.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfanyl)-2-methyloxolane is sourced from PubChem (CID 107746810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).