2,5,5a,9a-tetrahydro-1,4-benzothiazepine

C9H11NS — CID 90877822

IUPAC2,5,5a,9a-tetrahydro-1,4-benzothiazepine
SMILESC1=CC2CN=CCSC2C=C1
InChIInChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-5,8-9H,6-7H2
InChIKeyGGXFNBPYZPEPSR-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.91
Rot. Bonds

About 2,5,5a,9a-tetrahydro-1,4-benzothiazepine

2,5,5a,9a-tetrahydro-1,4-benzothiazepine (PubChem CID 90877822) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,5,5a,9a-tetrahydro-1,4-benzothiazepine.

Molecular Properties

Compound Name2,5,5a,9a-tetrahydro-1,4-benzothiazepine
PubChem CID90877822
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,5,5a,9a-tetrahydro-1,4-benzothiazepine
SMILESC1=CC2CN=CCSC2C=C1
InChIInChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-5,8-9H,6-7H2
InChIKeyGGXFNBPYZPEPSR-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5a,9a-Tetrahydro-1,5-benzothiazepine
CID 91371791
4a,5-dihydro-1H-thiopyrano[4,3-c]pyridine
CID 91404380
3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine
CID 137427588
Ethane;2-ethenylsulfanyl-3-prop-2-enyl-2,3-dihydropyridine
CID 144172000
4,5-dihydro-2H-thieno[2,3-d]azepine
CID 69780318
(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine
CID 143703438
2-Ethenylsulfanyl-3-prop-2-enyl-2,3-dihydropyridine
CID 144172001

Frequently Asked Questions

What is the IUPAC name of 2,5,5a,9a-tetrahydro-1,4-benzothiazepine?
The IUPAC name of 2,5,5a,9a-tetrahydro-1,4-benzothiazepine (CID 90877822) is 2,5,5a,9a-tetrahydro-1,4-benzothiazepine.
What is the SMILES notation for 2,5,5a,9a-tetrahydro-1,4-benzothiazepine?
The canonical SMILES for 2,5,5a,9a-tetrahydro-1,4-benzothiazepine is C1=CC2CN=CCSC2C=C1.
What is the InChIKey of 2,5,5a,9a-tetrahydro-1,4-benzothiazepine?
The InChIKey is GGXFNBPYZPEPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-5,8-9H,6-7H2.
What are the key properties of 2,5,5a,9a-tetrahydro-1,4-benzothiazepine?
2,5,5a,9a-tetrahydro-1,4-benzothiazepine has a molecular weight of 165.26 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5a,9a-tetrahydro-1,4-benzothiazepine is sourced from PubChem (CID 90877822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).