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

C10H11ClFNS — CID 103052090

IUPAC(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESN[C@H]1CCSCc2c(F)ccc(Cl)c21
InChIInChI=1S/C10H11ClFNS/c11-7-1-2-8(12)6-5-14-4-3-9(13)10(6)7/h1-2,9H,3-5,13H2/t9-/m0/s1
InChIKeyMXNNCZNWEIQWCF-VIFPVBQESA-N
MW231.72 g/mol
LogP3.12
Rot. Bonds

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

(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 103052090) has the molecular formula C10H11ClFNS and a molecular weight of 231.72 g/mol. Its IUPAC name is (5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID103052090
Molecular FormulaC10H11ClFNS
Molecular Weight231.72 g/mol
Exact Mass231.03
IUPAC Name(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESN[C@H]1CCSCc2c(F)ccc(Cl)c21
InChIInChI=1S/C10H11ClFNS/c11-7-1-2-8(12)6-5-14-4-3-9(13)10(6)7/h1-2,9H,3-5,13H2/t9-/m0/s1
InChIKeyMXNNCZNWEIQWCF-VIFPVBQESA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 53.12
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-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of (5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 103052090) is (5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for (5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for (5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is N[C@H]1CCSCc2c(F)ccc(Cl)c21.
What is the InChIKey of (5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is MXNNCZNWEIQWCF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11ClFNS/c11-7-1-2-8(12)6-5-14-4-3-9(13)10(6)7/h1-2,9H,3-5,13H2/t9-/m0/s1.
What are the key properties of (5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 231.72 g/mol, XLogP of 3.12, 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-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 103052090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).