2,3,5a,9a-tetrahydro-1,5-benzothiazepine

C9H11NS — CID 91371791

IUPAC2,3,5a,9a-tetrahydro-1,5-benzothiazepine
SMILESC1=CC2N=CCCSC2C=C1
InChIInChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-6,8-9H,3,7H2
InChIKeyNGZJCTUPWFNWBQ-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.06
Rot. Bonds

About 2,3,5a,9a-tetrahydro-1,5-benzothiazepine

2,3,5a,9a-tetrahydro-1,5-benzothiazepine (PubChem CID 91371791) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,3,5a,9a-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2,3,5a,9a-tetrahydro-1,5-benzothiazepine
PubChem CID91371791
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,3,5a,9a-tetrahydro-1,5-benzothiazepine
SMILESC1=CC2N=CCCSC2C=C1
InChIInChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-6,8-9H,3,7H2
InChIKeyNGZJCTUPWFNWBQ-UHFFFAOYSA-N
XLogP2.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 18681653
2-Ethyl-3a,7a-dihydro-1,3-benzothiazole
CID 67561612
4a,8a-dihydro-2H-1,4-benzothiazine
CID 68386903
2,3,4,6-Tetrahydro-1,5-benzothiazepine
CID 69958314
2,5,5a,9a-Tetrahydro-1,4-benzothiazepine
CID 90877822
3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine
CID 137427588
2,5,7-Trimethyl-2,5-dihydro-1,4-thiazepine
CID 142847826
(3aS)-2-methyl-3a,7a-dihydro-1,3-benzothiazole
CID 143139884
Ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine
CID 143533132
2-Propyl-3a,7a-dihydro-1,3-benzothiazole
CID 143857172
N-[1-(3,4-dihydro-2H-thiopyran-6-yl)ethenyl]prop-2-en-1-imine
CID 143157767
7-Methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine
CID 143533133

Frequently Asked Questions

What is the IUPAC name of 2,3,5a,9a-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 2,3,5a,9a-tetrahydro-1,5-benzothiazepine (CID 91371791) is 2,3,5a,9a-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 2,3,5a,9a-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 2,3,5a,9a-tetrahydro-1,5-benzothiazepine is C1=CC2N=CCCSC2C=C1.
What is the InChIKey of 2,3,5a,9a-tetrahydro-1,5-benzothiazepine?
The InChIKey is NGZJCTUPWFNWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-6,8-9H,3,7H2.
What are the key properties of 2,3,5a,9a-tetrahydro-1,5-benzothiazepine?
2,3,5a,9a-tetrahydro-1,5-benzothiazepine has a molecular weight of 165.26 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5a,9a-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 91371791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).