5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane

C9H13NS2 — CID 143877893

IUPAC5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane
SMILESCC.S=c1[nH]c2c(s1)=CCCC=2
InChIInChI=1S/C7H7NS2.C2H6/c9-7-8-5-3-1-2-4-6(5)10-7;1-2/h3-4H,1-2H2,(H,8,9);1-2H3
InChIKeyRESYAFBILDKWRR-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.19
Rot. Bonds

About 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane

5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane (PubChem CID 143877893) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane.

Molecular Properties

Compound Name5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane
PubChem CID143877893
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane
SMILESCC.S=c1[nH]c2c(s1)=CCCC=2
InChIInChI=1S/C7H7NS2.C2H6/c9-7-8-5-3-1-2-4-6(5)10-7;1-2/h3-4H,1-2H2,(H,8,9);1-2H3
InChIKeyRESYAFBILDKWRR-UHFFFAOYSA-N
XLogP2.19
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane?
The IUPAC name of 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane (CID 143877893) is 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane.
What is the SMILES notation for 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane?
The canonical SMILES for 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane is CC.S=c1[nH]c2c(s1)=CCCC=2.
What is the InChIKey of 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane?
The InChIKey is RESYAFBILDKWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS2.C2H6/c9-7-8-5-3-1-2-4-6(5)10-7;1-2/h3-4H,1-2H2,(H,8,9);1-2H3.
What are the key properties of 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane?
5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane has a molecular weight of 199.34 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-3H-1,3-benzothiazole-2-thione;ethane is sourced from PubChem (CID 143877893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).