(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane

C9H11ClO2S — CID 97301275

IUPAC(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane
SMILESCc1ccc([C@H]2OC[C@@H](CCl)O2)s1
InChIInChI=1S/C9H11ClO2S/c1-6-2-3-8(13-6)9-11-5-7(4-10)12-9/h2-3,7,9H,4-5H2,1H3/t7-,9+/m1/s1
InChIKeyCEHOMORMHBBALI-APPZFPTMSA-N
MW218.70 g/mol
LogP2.71
Rot. Bonds2

About (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane

(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane (PubChem CID 97301275) has the molecular formula C9H11ClO2S and a molecular weight of 218.70 g/mol. Its IUPAC name is (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane
PubChem CID97301275
Molecular FormulaC9H11ClO2S
Molecular Weight218.70 g/mol
Exact Mass218.02
IUPAC Name(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane
SMILESCc1ccc([C@H]2OC[C@@H](CCl)O2)s1
InChIInChI=1S/C9H11ClO2S/c1-6-2-3-8(13-6)9-11-5-7(4-10)12-9/h2-3,7,9H,4-5H2,1H3/t7-,9+/m1/s1
InChIKeyCEHOMORMHBBALI-APPZFPTMSA-N
XLogP2.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane?
The IUPAC name of (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane (CID 97301275) is (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane?
The canonical SMILES for (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane is Cc1ccc([C@H]2OC[C@@H](CCl)O2)s1.
What is the InChIKey of (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane?
The InChIKey is CEHOMORMHBBALI-APPZFPTMSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-6-2-3-8(13-6)9-11-5-7(4-10)12-9/h2-3,7,9H,4-5H2,1H3/t7-,9+/m1/s1.
What are the key properties of (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane?
(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane has a molecular weight of 218.70 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane is sourced from PubChem (CID 97301275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).