(3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol

C10H13NOS — CID 15504087

IUPAC(3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol
SMILESC[C@H]1Nc2ccccc2SC[C@H]1O
InChIInChI=1S/C10H13NOS/c1-7-9(12)6-13-10-5-3-2-4-8(10)11-7/h2-5,7,9,11-12H,6H2,1H3/t7-,9-/m1/s1
InChIKeyYNUIAJDRARTDLB-VXNVDRBHSA-N
MW195.29 g/mol
LogP1.95
Rot. Bonds

About (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol

(3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol (PubChem CID 15504087) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol
PubChem CID15504087
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name(3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol
SMILESC[C@H]1Nc2ccccc2SC[C@H]1O
InChIInChI=1S/C10H13NOS/c1-7-9(12)6-13-10-5-3-2-4-8(10)11-7/h2-5,7,9,11-12H,6H2,1H3/t7-,9-/m1/s1
InChIKeyYNUIAJDRARTDLB-VXNVDRBHSA-N
XLogP1.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
(3R)-3-naphthalen-2-yl-3,4-dihydro-2H-1,4-benzothiazine
CID 135015369
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
CID 91078039
1-(2-methyl-1,2,3,4-tetrahydroquinolin-3-yl)ethanone
CID 15269713
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10910414
3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione
CID 130009663
(3R)-2,2,3-trimethyl-3,4-dihydro-1,4-benzothiazine
CID 177471247
3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrobromide
CID 13375145
N-cyclopropyl-3-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 83910395
(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
CID 26385164

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol?
The IUPAC name of (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol (CID 15504087) is (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol.
What is the SMILES notation for (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol?
The canonical SMILES for (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol is C[C@H]1Nc2ccccc2SC[C@H]1O.
What is the InChIKey of (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol?
The InChIKey is YNUIAJDRARTDLB-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H13NOS/c1-7-9(12)6-13-10-5-3-2-4-8(10)11-7/h2-5,7,9,11-12H,6H2,1H3/t7-,9-/m1/s1.
What are the key properties of (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol?
(3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol has a molecular weight of 195.29 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol is sourced from PubChem (CID 15504087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).