3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide

C12H16Cl2O2S2 — CID 79447281

IUPAC3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2cccs2)C1
InChIInChI=1S/C12H16Cl2O2S2/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h1-2,4,10H,3,5-9H2
InChIKeyPBAQNNJZHOSGBG-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.19
Rot. Bonds5

About 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide (PubChem CID 79447281) has the molecular formula C12H16Cl2O2S2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
PubChem CID79447281
Molecular FormulaC12H16Cl2O2S2
Molecular Weight327.30 g/mol
Exact Mass326.00
IUPAC Name3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2cccs2)C1
InChIInChI=1S/C12H16Cl2O2S2/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h1-2,4,10H,3,5-9H2
InChIKeyPBAQNNJZHOSGBG-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
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CID 115984641
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453695
2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79449722
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
CID 103985286
2-[2-cyclopropyl-2-(cyclopropylmethyl)-3-thiophen-2-ylpropyl]thiophene
CID 57153297
3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
CID 79447752
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide (CID 79447281) is 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CCl)(CCl)Cc2cccs2)C1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide?
The InChIKey is PBAQNNJZHOSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2S2/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h1-2,4,10H,3,5-9H2.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide has a molecular weight of 327.30 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79447281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).