(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine

C10H13NS — CID 97300354

IUPAC(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILESC[C@H]1CSc2ccccc2CN1
InChIInChI=1S/C10H13NS/c1-8-7-12-10-5-3-2-4-9(10)6-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1
InChIKeyVMPYLWXHYKKRNX-QMMMGPOBSA-N
MW179.29 g/mol
LogP2.27
Rot. Bonds

About (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine

(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine (PubChem CID 97300354) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine.

Molecular Properties

Compound Name(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine
PubChem CID97300354
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILESC[C@H]1CSc2ccccc2CN1
InChIInChI=1S/C10H13NS/c1-8-7-12-10-5-3-2-4-9(10)6-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1
InChIKeyVMPYLWXHYKKRNX-QMMMGPOBSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The IUPAC name of (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine (CID 97300354) is (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine.
What is the SMILES notation for (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The canonical SMILES for (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine is C[C@H]1CSc2ccccc2CN1.
What is the InChIKey of (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The InChIKey is VMPYLWXHYKKRNX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NS/c1-8-7-12-10-5-3-2-4-9(10)6-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine?
(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine has a molecular weight of 179.29 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine is sourced from PubChem (CID 97300354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).