3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide

C14H18Cl2O2S — CID 79453651

IUPAC3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1cccc(C(CCl)(CCl)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H18Cl2O2S/c1-11-3-2-4-12(7-11)14(9-15,10-16)13-5-6-19(17,18)8-13/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyCWVXAOQQOLAPHX-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.15
Rot. Bonds4

About 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453651) has the molecular formula C14H18Cl2O2S and a molecular weight of 321.27 g/mol. Its IUPAC name is 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453651
Molecular FormulaC14H18Cl2O2S
Molecular Weight321.27 g/mol
Exact Mass320.04
IUPAC Name3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1cccc(C(CCl)(CCl)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H18Cl2O2S/c1-11-3-2-4-12(7-11)14(9-15,10-16)13-5-6-19(17,18)8-13/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyCWVXAOQQOLAPHX-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79453651) is 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide is Cc1cccc(C(CCl)(CCl)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is CWVXAOQQOLAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2S/c1-11-3-2-4-12(7-11)14(9-15,10-16)13-5-6-19(17,18)8-13/h2-4,7,13H,5-6,8-10H2,1H3.
What are the key properties of 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 321.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).