5,6-dihydro-1,3-benzothiazole;ethane

C9H13NS — CID 145058029

IUPAC5,6-dihydro-1,3-benzothiazole;ethane
SMILESC1=c2ncsc2=CCC1.CC
InChIInChI=1S/C7H7NS.C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-2/h3-5H,1-2H2;1-2H3
InChIKeyAVWIAAITPWTALO-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.52
Rot. Bonds

About 5,6-dihydro-1,3-benzothiazole;ethane

5,6-dihydro-1,3-benzothiazole;ethane (PubChem CID 145058029) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 5,6-dihydro-1,3-benzothiazole;ethane.

Molecular Properties

Compound Name5,6-dihydro-1,3-benzothiazole;ethane
PubChem CID145058029
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name5,6-dihydro-1,3-benzothiazole;ethane
SMILESC1=c2ncsc2=CCC1.CC
InChIInChI=1S/C7H7NS.C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-2/h3-5H,1-2H2;1-2H3
InChIKeyAVWIAAITPWTALO-UHFFFAOYSA-N
XLogP1.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4E,5E)-5-propylidene-4-(3,3,3-trifluoropropylidene)-1,3-thiazole
CID 137417364
2-Methyl-5,6-dihydro-1,3-benzothiazole
CID 20096831
7-methyl-4H-1,3-benzothiazol-4-ide;vanadium
CID 58775348
7-methyl-5H-1,3-benzothiazol-5-ide;vanadium
CID 58775459
4-methyl-7H-1,3-benzothiazol-7-ide;vanadium
CID 58775463
4-methyl-6H-1,3-benzothiazol-6-ide;vanadium
CID 58775489
2,3-Dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium
CID 59289934
5,6-Dimethyl-5,6-dihydro-1,3-benzothiazole
CID 68103463
5,6-Dihydro-1,3-benzothiazole
CID 70424258
(5E)-5-butylidene-4-methylidene-1,3-thiazole
CID 89141823
N-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)methanimine
CID 89272292
6-Methyl-5,6-dihydro-1,3-benzothiazole
CID 89474199

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-1,3-benzothiazole;ethane?
The IUPAC name of 5,6-dihydro-1,3-benzothiazole;ethane (CID 145058029) is 5,6-dihydro-1,3-benzothiazole;ethane.
What is the SMILES notation for 5,6-dihydro-1,3-benzothiazole;ethane?
The canonical SMILES for 5,6-dihydro-1,3-benzothiazole;ethane is C1=c2ncsc2=CCC1.CC.
What is the InChIKey of 5,6-dihydro-1,3-benzothiazole;ethane?
The InChIKey is AVWIAAITPWTALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS.C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-2/h3-5H,1-2H2;1-2H3.
What are the key properties of 5,6-dihydro-1,3-benzothiazole;ethane?
5,6-dihydro-1,3-benzothiazole;ethane has a molecular weight of 167.28 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-1,3-benzothiazole;ethane is sourced from PubChem (CID 145058029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).