(5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione

C10H17NOS — CID 10352740

IUPAC(5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
SMILESCC1O[C@H]2CCCC[C@@H]2CNC1=S
InChIInChI=1S/C10H17NOS/c1-7-10(13)11-6-8-4-2-3-5-9(8)12-7/h7-9H,2-6H2,1H3,(H,11,13)/t7?,8-,9+/m1/s1
InChIKeyUCRASVRHRMZSBS-ASODMVGOSA-N
MW199.32 g/mol
LogP1.88
Rot. Bonds

About (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione

(5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione (PubChem CID 10352740) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione.

Molecular Properties

Compound Name(5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
PubChem CID10352740
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name(5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
SMILESCC1O[C@H]2CCCC[C@@H]2CNC1=S
InChIInChI=1S/C10H17NOS/c1-7-10(13)11-6-8-4-2-3-5-9(8)12-7/h7-9H,2-6H2,1H3,(H,11,13)/t7?,8-,9+/m1/s1
InChIKeyUCRASVRHRMZSBS-ASODMVGOSA-N
XLogP1.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
The IUPAC name of (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione (CID 10352740) is (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione.
What is the SMILES notation for (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
The canonical SMILES for (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione is CC1O[C@H]2CCCC[C@@H]2CNC1=S.
What is the InChIKey of (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
The InChIKey is UCRASVRHRMZSBS-ASODMVGOSA-N. The full InChI is InChI=1S/C10H17NOS/c1-7-10(13)11-6-8-4-2-3-5-9(8)12-7/h7-9H,2-6H2,1H3,(H,11,13)/t7?,8-,9+/m1/s1.
What are the key properties of (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
(5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione has a molecular weight of 199.32 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione is sourced from PubChem (CID 10352740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).