5-chloro-1,3-benzodioxole-2-thione

C7H3ClO2S — CID 11805469

IUPAC5-chloro-1,3-benzodioxole-2-thione
SMILESS=c1oc2ccc(Cl)cc2o1
InChIInChI=1S/C7H3ClO2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H
InChIKeyNDKDOOPLIMRMGU-UHFFFAOYSA-N
MW186.62 g/mol
LogP3.41
Rot. Bonds

About 5-chloro-1,3-benzodioxole-2-thione

5-chloro-1,3-benzodioxole-2-thione (PubChem CID 11805469) has the molecular formula C7H3ClO2S and a molecular weight of 186.62 g/mol. Its IUPAC name is 5-chloro-1,3-benzodioxole-2-thione.

Molecular Properties

Compound Name5-chloro-1,3-benzodioxole-2-thione
PubChem CID11805469
Molecular FormulaC7H3ClO2S
Molecular Weight186.62 g/mol
Exact Mass185.95
IUPAC Name5-chloro-1,3-benzodioxole-2-thione
SMILESS=c1oc2ccc(Cl)cc2o1
InChIInChI=1S/C7H3ClO2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H
InChIKeyNDKDOOPLIMRMGU-UHFFFAOYSA-N
XLogP3.41
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-1,3-benzodioxole
CID 138966
1,3-Benzodioxole-2-thione
CID 641606
4,5-Dichloro-1,2-methylenedioxybenzene
CID 95061
5-Chloro-2,2-difluoro-1,3-benzodioxole
CID 10997868
4-Chloro-1,3-benzodioxole
CID 12514092
5-Chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-benzodioxole
CID 176426593
5-Chloro-2-(2,2,2-trifluoroethoxy)-1,3-benzodioxole
CID 176426603
5-Chloro-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3-benzodioxole
CID 176426609
5,6-Dichlorobenzo[d][1,3]dioxol-2-one
CID 129661908
5,6-Dichloro-2,2-difluorobenzo[d][1,3]dioxole
CID 11009682
4-Chloro-2,2-difluorobenzo[d][1,3]dioxole
CID 15767259
4-Chloro-2-fluoro-1,3-benzodioxole
CID 54087979

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-benzodioxole-2-thione?
The IUPAC name of 5-chloro-1,3-benzodioxole-2-thione (CID 11805469) is 5-chloro-1,3-benzodioxole-2-thione.
What is the SMILES notation for 5-chloro-1,3-benzodioxole-2-thione?
The canonical SMILES for 5-chloro-1,3-benzodioxole-2-thione is S=c1oc2ccc(Cl)cc2o1.
What is the InChIKey of 5-chloro-1,3-benzodioxole-2-thione?
The InChIKey is NDKDOOPLIMRMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClO2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H.
What are the key properties of 5-chloro-1,3-benzodioxole-2-thione?
5-chloro-1,3-benzodioxole-2-thione has a molecular weight of 186.62 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-benzodioxole-2-thione is sourced from PubChem (CID 11805469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).