2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane

C10H19ClOS — CID 103144060

IUPAC2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane
SMILESCC(CCl)CSCC1CCC(C)O1
InChIInChI=1S/C10H19ClOS/c1-8(5-11)6-13-7-10-4-3-9(2)12-10/h8-10H,3-7H2,1-2H3
InChIKeyKMHGNPUIZYMTJR-UHFFFAOYSA-N
MW222.78 g/mol
LogP3.16
Rot. Bonds5

About 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane

2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane (PubChem CID 103144060) has the molecular formula C10H19ClOS and a molecular weight of 222.78 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane
PubChem CID103144060
Molecular FormulaC10H19ClOS
Molecular Weight222.78 g/mol
Exact Mass222.08
IUPAC Name2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane
SMILESCC(CCl)CSCC1CCC(C)O1
InChIInChI=1S/C10H19ClOS/c1-8(5-11)6-13-7-10-4-3-9(2)12-10/h8-10H,3-7H2,1-2H3
InChIKeyKMHGNPUIZYMTJR-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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
Tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-lambda4-sulfane
CID 129267236
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
3-(2-Butoxyethyl)-4-chlorothiolane
CID 83190056
3-Chloro-4-[2-(3-methylbutoxy)ethyl]thiolane
CID 83190956
3-Chloro-4-(2-propan-2-yloxyethyl)thiolane
CID 83191253

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane?
The IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane (CID 103144060) is 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane.
What is the SMILES notation for 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane?
The canonical SMILES for 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane is CC(CCl)CSCC1CCC(C)O1.
What is the InChIKey of 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane?
The InChIKey is KMHGNPUIZYMTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClOS/c1-8(5-11)6-13-7-10-4-3-9(2)12-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane?
2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane has a molecular weight of 222.78 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane is sourced from PubChem (CID 103144060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).