3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol

C13H25NO2S — CID 79903700

IUPAC3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol
SMILESCC(CCO)CNC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H25NO2S/c1-11(2-5-15)9-14-12-3-6-16-13(8-12)4-7-17-10-13/h11-12,14-15H,2-10H2,1H3
InChIKeyITEBKDQMWPQNJM-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.65
Rot. Bonds5

About 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol

3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol (PubChem CID 79903700) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol
PubChem CID79903700
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol
SMILESCC(CCO)CNC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H25NO2S/c1-11(2-5-15)9-14-12-3-6-16-13(8-12)4-7-17-10-13/h11-12,14-15H,2-10H2,1H3
InChIKeyITEBKDQMWPQNJM-UHFFFAOYSA-N
XLogP1.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]hexan-1-ol
CID 106115395
N-(4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895208
N-[(1-methylcyclopropyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107166637
N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 102905444
N'-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106045761
N-(2-methylsulfinylpropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 113484095
2,2-difluoro-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)propan-1-ol
CID 106176597
2-hydroxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)propanamide
CID 106174800
N-[2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butyl]cyclopropanamine
CID 81015739
N-[(4-ethylcyclohexyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895635
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butanamide
CID 113349009
5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)pentan-2-ol
CID 106131335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol?
The IUPAC name of 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol (CID 79903700) is 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol.
What is the SMILES notation for 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol?
The canonical SMILES for 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol is CC(CCO)CNC1CCOC2(CCSC2)C1.
What is the InChIKey of 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol?
The InChIKey is ITEBKDQMWPQNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-11(2-5-15)9-14-12-3-6-16-13(8-12)4-7-17-10-13/h11-12,14-15H,2-10H2,1H3.
What are the key properties of 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol?
3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol has a molecular weight of 259.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol is sourced from PubChem (CID 79903700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).