(5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C11H14O2S — CID 82885997

IUPAC(5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc2c(c1)[C@H](O)CCSC2
InChIInChI=1S/C11H14O2S/c1-13-9-3-2-8-7-14-5-4-11(12)10(8)6-9/h2-3,6,11-12H,4-5,7H2,1H3/t11-/m1/s1
InChIKeyRFSJHFSELWQNNP-LLVKDONJSA-N
MW210.30 g/mol
LogP2.37
Rot. Bonds1

About (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82885997) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82885997
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name(5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc2c(c1)[C@H](O)CCSC2
InChIInChI=1S/C11H14O2S/c1-13-9-3-2-8-7-14-5-4-11(12)10(8)6-9/h2-3,6,11-12H,4-5,7H2,1H3/t11-/m1/s1
InChIKeyRFSJHFSELWQNNP-LLVKDONJSA-N
XLogP2.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol with MolForge

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Launch Full Analysis

Related Compounds

7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887536
(4S)-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886827
7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 122468703
6-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887708
2-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
CID 52911309
7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887329
6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-ol
CID 10035482
(1R)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-ol
CID 132506381
(1S)-6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837765
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 144821041
6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 18627821

Frequently Asked Questions

What is the IUPAC name of (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82885997) is (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is COc1ccc2c(c1)[C@H](O)CCSC2.
What is the InChIKey of (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is RFSJHFSELWQNNP-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14O2S/c1-13-9-3-2-8-7-14-5-4-11(12)10(8)6-9/h2-3,6,11-12H,4-5,7H2,1H3/t11-/m1/s1.
What are the key properties of (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 210.30 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82885997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).