(5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine

C15H17NS — CID 82890002

IUPAC(5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
SMILESCC1C[C@H](N)c2ccc3ccccc3c2CS1
InChIInChI=1S/C15H17NS/c1-10-8-15(16)13-7-6-11-4-2-3-5-12(11)14(13)9-17-10/h2-7,10,15H,8-9,16H2,1H3/t10?,15-/m0/s1
InChIKeyIZDSSVSPOQRKGP-WRXSAAJRSA-N
MW243.38 g/mol
LogP3.87
Rot. Bonds

About (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine

(5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine (PubChem CID 82890002) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine.

Molecular Properties

Compound Name(5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
PubChem CID82890002
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name(5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
SMILESCC1C[C@H](N)c2ccc3ccccc3c2CS1
InChIInChI=1S/C15H17NS/c1-10-8-15(16)13-7-6-11-4-2-3-5-12(11)14(13)9-17-10/h2-7,10,15H,8-9,16H2,1H3/t10?,15-/m0/s1
InChIKeyIZDSSVSPOQRKGP-WRXSAAJRSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
The IUPAC name of (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine (CID 82890002) is (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine.
What is the SMILES notation for (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
The canonical SMILES for (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine is CC1C[C@H](N)c2ccc3ccccc3c2CS1.
What is the InChIKey of (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
The InChIKey is IZDSSVSPOQRKGP-WRXSAAJRSA-N. The full InChI is InChI=1S/C15H17NS/c1-10-8-15(16)13-7-6-11-4-2-3-5-12(11)14(13)9-17-10/h2-7,10,15H,8-9,16H2,1H3/t10?,15-/m0/s1.
What are the key properties of (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
(5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine has a molecular weight of 243.38 g/mol, XLogP of 3.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine is sourced from PubChem (CID 82890002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).