(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C11H12ClFOS — CID 103052048

IUPAC(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1C[C@H](O)c2c(Cl)ccc(F)c2CS1
InChIInChI=1S/C11H12ClFOS/c1-6-4-10(14)11-7(5-15-6)9(13)3-2-8(11)12/h2-3,6,10,14H,4-5H2,1H3/t6?,10-/m0/s1
InChIKeyZCJSMKQBZDYJAH-TYICEKJOSA-N
MW246.73 g/mol
LogP3.54
Rot. Bonds

About (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 103052048) has the molecular formula C11H12ClFOS and a molecular weight of 246.73 g/mol. Its IUPAC name is (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID103052048
Molecular FormulaC11H12ClFOS
Molecular Weight246.73 g/mol
Exact Mass246.03
IUPAC Name(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1C[C@H](O)c2c(Cl)ccc(F)c2CS1
InChIInChI=1S/C11H12ClFOS/c1-6-4-10(14)11-7(5-15-6)9(13)3-2-8(11)12/h2-3,6,10,14H,4-5H2,1H3/t6?,10-/m0/s1
InChIKeyZCJSMKQBZDYJAH-TYICEKJOSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 103052048) is (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is CC1C[C@H](O)c2c(Cl)ccc(F)c2CS1.
What is the InChIKey of (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is ZCJSMKQBZDYJAH-TYICEKJOSA-N. The full InChI is InChI=1S/C11H12ClFOS/c1-6-4-10(14)11-7(5-15-6)9(13)3-2-8(11)12/h2-3,6,10,14H,4-5H2,1H3/t6?,10-/m0/s1.
What are the key properties of (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 246.73 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 103052048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).