(8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine

C9H17NS2 — CID 139518208

IUPAC(8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine
SMILESC[C@H]1CCNC2SCCSC2C1
InChIInChI=1S/C9H17NS2/c1-7-2-3-10-9-8(6-7)11-4-5-12-9/h7-10H,2-6H2,1H3/t7-,8?,9?/m0/s1
InChIKeyZFYSJPBTQVMJSQ-UEJVZZJDSA-N
MW203.38 g/mol
LogP2.18
Rot. Bonds

About (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine

(8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine (PubChem CID 139518208) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine.

Molecular Properties

Compound Name(8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine
PubChem CID139518208
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Name(8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine
SMILESC[C@H]1CCNC2SCCSC2C1
InChIInChI=1S/C9H17NS2/c1-7-2-3-10-9-8(6-7)11-4-5-12-9/h7-10H,2-6H2,1H3/t7-,8?,9?/m0/s1
InChIKeyZFYSJPBTQVMJSQ-UEJVZZJDSA-N
XLogP2.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine?
The IUPAC name of (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine (CID 139518208) is (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine.
What is the SMILES notation for (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine?
The canonical SMILES for (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine is C[C@H]1CCNC2SCCSC2C1.
What is the InChIKey of (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine?
The InChIKey is ZFYSJPBTQVMJSQ-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H17NS2/c1-7-2-3-10-9-8(6-7)11-4-5-12-9/h7-10H,2-6H2,1H3/t7-,8?,9?/m0/s1.
What are the key properties of (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine?
(8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine has a molecular weight of 203.38 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-methyl-3,4a,5,6,7,8,9,9a-octahydro-2H-[1,4]dithiino[2,3-b]azepine is sourced from PubChem (CID 139518208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).