[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane

C21H31ClN4O3S3 — CID 157428355

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane (PubChem CID 157428355) has the molecular formula C21H31ClN4O3S3 and a molecular weight of 519.16 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane.

Molecular Properties

• Compound Name: [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
• PubChem CID: 157428355
• Molecular Formula: C21H31ClN4O3S3
• Molecular Weight: 519.16 g/mol
• Exact Mass: 518.12
• IUPAC Name: [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
• SMILES: COc1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)n2)c1Cl.S.S
• InChI: InChI=1S/C21H27ClN4O3S.2H2S/c1-13-19(23)21(12-29-13)6-8-26(9-7-21)20-14(11-27)25-17(10-24-20)30-16-5-3-4-15(28-2)18(16)22;;/h3-5,10,13,19,27H,6-9,11-12,23H2,1-2H3;2*1H2/t13-,19+;;/m0../s1
• InChIKey: BQFQPOHDEUHSEU-MWBKYOBMSA-N
• XLogP: 3.34
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.16
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane?

The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane (CID 157428355) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane.

What is the SMILES notation for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane?

The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane is COc1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)n2)c1Cl.S.S.

What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane?

The InChIKey is BQFQPOHDEUHSEU-MWBKYOBMSA-N. The full InChI is InChI=1S/C21H27ClN4O3S.2H2S/c1-13-19(23)21(12-29-13)6-8-26(9-7-21)20-14(11-27)25-17(10-24-20)30-16-5-3-4-15(28-2)18(16)22;;/h3-5,10,13,19,27H,6-9,11-12,23H2,1-2H3;2*1H2/t13-,19+;;/m0../s1.

What are the key properties of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane?

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane has a molecular weight of 519.16 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane is sourced from PubChem (CID 157428355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).