1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol

C15H27NO4S — CID 60633933

IUPAC1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C15H27NO4S/c1-12-4-2-3-5-13(12)9-20-10-15(17)8-16-14-6-7-21(18,19)11-14/h2-3,12-17H,4-11H2,1H3
InChIKeyFRVLLUHGFQTYHY-UHFFFAOYSA-N
MW317.45 g/mol
LogP0.74
Rot. Bonds7

About 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol

1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (PubChem CID 60633933) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
PubChem CID60633933
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C15H27NO4S/c1-12-4-2-3-5-13(12)9-20-10-15(17)8-16-14-6-7-21(18,19)11-14/h2-3,12-17H,4-11H2,1H3
InChIKeyFRVLLUHGFQTYHY-UHFFFAOYSA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol with MolForge

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Related Compounds

1-[(2,2-dimethylcyclopropyl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 61221366
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(propan-2-ylamino)propan-2-ol
CID 60903069
1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60634582
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633936
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(pentan-3-ylamino)propan-2-ol
CID 60635153
2-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]butan-1-ol
CID 60634051
1-[(1,1-dioxothiolan-3-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60633977
1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
CID 63922339
(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093688
(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093686
1-amino-3-[(1,1-dioxothiolan-3-yl)amino]propan-2-ol
CID 82283753
5-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]pentan-1-ol
CID 107317550

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (CID 60633933) is 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is CC1CC=CCC1COCC(O)CNC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The InChIKey is FRVLLUHGFQTYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-12-4-2-3-5-13(12)9-20-10-15(17)8-16-14-6-7-21(18,19)11-14/h2-3,12-17H,4-11H2,1H3.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol has a molecular weight of 317.45 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is sourced from PubChem (CID 60633933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).