(3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole

C8H9NS — CID 143139884

IUPAC(3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=N[C@H]2C=CC=CC2S1
InChIInChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3/t7-,8?/m0/s1
InChIKeyDPVKVNPMTXXHLV-JAMMHHFISA-N
MW151.23 g/mol
LogP2.01
Rot. Bonds

About (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole

(3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 143139884) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name(3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID143139884
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name(3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=N[C@H]2C=CC=CC2S1
InChIInChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3/t7-,8?/m0/s1
InChIKeyDPVKVNPMTXXHLV-JAMMHHFISA-N
XLogP2.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole
CID 166173852
CID 146162012
CID 146162012
2-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 18681653
3a,7a-Dihydro-1,3-benzothiazole
CID 21134416
2-Methyl-3a,4-dihydro-1,3-benzothiazole
CID 22064067
5-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 57790257
2-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 57865914
2-(2-Methylpropyl)-3a,7a-dihydro-1,3-benzothiazole
CID 58592540
6-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 59529715
2,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 60099158
4-Chloro-2-methyl-3a,7a-dihydro-1,3-benzothiazole
CID 60115648
2-Ethyl-3a,7a-dihydro-1,3-benzothiazole
CID 67561612

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole (CID 143139884) is (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole is CC1=N[C@H]2C=CC=CC2S1.
What is the InChIKey of (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is DPVKVNPMTXXHLV-JAMMHHFISA-N. The full InChI is InChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3/t7-,8?/m0/s1.
What are the key properties of (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
(3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 151.23 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 143139884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).