3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine

C10H17N3O2S — CID 163454621

IUPAC3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine
SMILESNC1OC1CC[C@@H]1SC[C@@H]2NC3OC3N[C@@H]21
InChIInChI=1S/C10H17N3O2S/c11-8-5(14-8)1-2-6-7-4(3-16-6)12-9-10(13-7)15-9/h4-10,12-13H,1-3,11H2/t4-,5?,6-,7-,8?,9?,10?/m0/s1
InChIKeyBJJUAWHIIHNMGR-FLFDDBGZSA-N
MW243.33 g/mol
LogP-0.82
Rot. Bonds3

About 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine

3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine (PubChem CID 163454621) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine.

Molecular Properties

Compound Name3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine
PubChem CID163454621
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine
SMILESNC1OC1CC[C@@H]1SC[C@@H]2NC3OC3N[C@@H]21
InChIInChI=1S/C10H17N3O2S/c11-8-5(14-8)1-2-6-7-4(3-16-6)12-9-10(13-7)15-9/h4-10,12-13H,1-3,11H2/t4-,5?,6-,7-,8?,9?,10?/m0/s1
InChIKeyBJJUAWHIIHNMGR-FLFDDBGZSA-N
XLogP-0.82
TPSA75.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine with MolForge

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Related Compounds

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(4R)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol
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(3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol
CID 149237539
(3aS,4S,6aR)-4-hept-6-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 70682298
N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide
CID 146479269
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
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CID 54272588
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286
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(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine?
The IUPAC name of 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine (CID 163454621) is 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine.
What is the SMILES notation for 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine?
The canonical SMILES for 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine is NC1OC1CC[C@@H]1SC[C@@H]2NC3OC3N[C@@H]21.
What is the InChIKey of 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine?
The InChIKey is BJJUAWHIIHNMGR-FLFDDBGZSA-N. The full InChI is InChI=1S/C10H17N3O2S/c11-8-5(14-8)1-2-6-7-4(3-16-6)12-9-10(13-7)15-9/h4-10,12-13H,1-3,11H2/t4-,5?,6-,7-,8?,9?,10?/m0/s1.
What are the key properties of 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine?
3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine has a molecular weight of 243.33 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine is sourced from PubChem (CID 163454621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).