6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole

C8H13NS — CID 90445639

IUPAC6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole
SMILESCC1C=C2SCNC2CC1
InChIInChI=1S/C8H13NS/c1-6-2-3-7-8(4-6)10-5-9-7/h4,6-7,9H,2-3,5H2,1H3
InChIKeyHCYVSVBUNVEVLZ-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.96
Rot. Bonds

About 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole

6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole (PubChem CID 90445639) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole
PubChem CID90445639
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole
SMILESCC1C=C2SCNC2CC1
InChIInChI=1S/C8H13NS/c1-6-2-3-7-8(4-6)10-5-9-7/h4,6-7,9H,2-3,5H2,1H3
InChIKeyHCYVSVBUNVEVLZ-UHFFFAOYSA-N
XLogP1.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
The IUPAC name of 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole (CID 90445639) is 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole is CC1C=C2SCNC2CC1.
What is the InChIKey of 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
The InChIKey is HCYVSVBUNVEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-2-3-7-8(4-6)10-5-9-7/h4,6-7,9H,2-3,5H2,1H3.
What are the key properties of 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole has a molecular weight of 155.27 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,3a,4,5,6-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 90445639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).