3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane

C9H15ClOS — CID 107746820

IUPAC3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane
SMILESC=C(CCl)CSC1CCOC1C
InChIInChI=1S/C9H15ClOS/c1-7(5-10)6-12-9-3-4-11-8(9)2/h8-9H,1,3-6H2,2H3
InChIKeyDDPQMHMNDJUWNQ-UHFFFAOYSA-N
MW206.74 g/mol
LogP2.69
Rot. Bonds4

About 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane

3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane (PubChem CID 107746820) has the molecular formula C9H15ClOS and a molecular weight of 206.74 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane
PubChem CID107746820
Molecular FormulaC9H15ClOS
Molecular Weight206.74 g/mol
Exact Mass206.05
IUPAC Name3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane
SMILESC=C(CCl)CSC1CCOC1C
InChIInChI=1S/C9H15ClOS/c1-7(5-10)6-12-9-3-4-11-8(9)2/h8-9H,1,3-6H2,2H3
InChIKeyDDPQMHMNDJUWNQ-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Chloromethyl)prop-2-enylsulfanyl]oxane
CID 103066304
2-[(3-Chloro-2-methylpropyl)sulfanylmethyl]oxolane
CID 104084999
2-(1-Chloropropan-2-ylsulfanylmethyl)oxolane
CID 104088569
2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane
CID 106493697
2-[2-(Chloromethyl)prop-2-enylsulfanylmethyl]oxolane
CID 106493719
3-(3-Chloropropylsulfanyl)-2-methyloxolane
CID 107746810
3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane
CID 107746821
3-(3-Chloro-2-methylpropyl)sulfanyl-2-methyloxolane
CID 107746833
2-(2-Chloroprop-2-enylsulfanylmethyl)oxolane
CID 131222979
2-[[(E)-3-chloroprop-2-enyl]sulfanylmethyl]oxolane
CID 131248460
3-[(E)-3-chloro-2-methylprop-2-enyl]sulfanyloxolane
CID 133625029
3-[(E)-3-chloro-2-methylprop-2-enyl]sulfanyloxane
CID 133679317

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane (CID 107746820) is 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane is C=C(CCl)CSC1CCOC1C.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane?
The InChIKey is DDPQMHMNDJUWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClOS/c1-7(5-10)6-12-9-3-4-11-8(9)2/h8-9H,1,3-6H2,2H3.
What are the key properties of 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane?
3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane has a molecular weight of 206.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane is sourced from PubChem (CID 107746820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).