(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

C8H13NS — CID 12652744

IUPAC(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESCC1=N[C@H]2CCCC[C@H]2S1
InChIInChI=1S/C8H13NS/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyUASMLVPXGAKINA-JGVFFNPUSA-N
MW155.27 g/mol
LogP2.46
Rot. Bonds

About (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 12652744) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
PubChem CID12652744
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESCC1=N[C@H]2CCCC[C@H]2S1
InChIInChI=1S/C8H13NS/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyUASMLVPXGAKINA-JGVFFNPUSA-N
XLogP2.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole
CID 126672065
(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 12652751
2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine
CID 12920065
2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 18731422
(3aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 143326337
(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 12035659
(7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 146399927
2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene
CID 59102792
4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 123869938
2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid
CID 115066663
1-[(4aS,8aS)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
CID 9420144
1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
CID 9420140

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (CID 12652744) is (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is CC1=N[C@H]2CCCC[C@H]2S1.
What is the InChIKey of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is UASMLVPXGAKINA-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 155.27 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 12652744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).