(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C13H18O3S — CID 82885586

IUPAC(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1cc2c(cc1OC)[C@H](O)CC(C)SC2
InChIInChI=1S/C13H18O3S/c1-8-4-11(14)10-6-13(16-3)12(15-2)5-9(10)7-17-8/h5-6,8,11,14H,4,7H2,1-3H3/t8?,11-/m1/s1
InChIKeyJNHBHQUBRUNTAG-QHDYGNBISA-N
MW254.35 g/mol
LogP2.76
Rot. Bonds2

About (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82885586) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82885586
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1cc2c(cc1OC)[C@H](O)CC(C)SC2
InChIInChI=1S/C13H18O3S/c1-8-4-11(14)10-6-13(16-3)12(15-2)5-9(10)7-17-8/h5-6,8,11,14H,4,7H2,1-3H3/t8?,11-/m1/s1
InChIKeyJNHBHQUBRUNTAG-QHDYGNBISA-N
XLogP2.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82885586) is (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is COc1cc2c(cc1OC)[C@H](O)CC(C)SC2.
What is the InChIKey of (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is JNHBHQUBRUNTAG-QHDYGNBISA-N. The full InChI is InChI=1S/C13H18O3S/c1-8-4-11(14)10-6-13(16-3)12(15-2)5-9(10)7-17-8/h5-6,8,11,14H,4,7H2,1-3H3/t8?,11-/m1/s1.
What are the key properties of (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 254.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82885586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).