2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol

C12H25NO3S — CID 165476580

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
SMILESCC(C)CNCCC(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-10(2)7-13-5-3-11(8-14)12-4-6-17(15,16)9-12/h10-14H,3-9H2,1-2H3
InChIKeyIEHYQUQDSJYAQM-UHFFFAOYSA-N
MW263.40 g/mol
LogP0.67
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol

2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol (PubChem CID 165476580) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
PubChem CID165476580
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
SMILESCC(C)CNCCC(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-10(2)7-13-5-3-11(8-14)12-4-6-17(15,16)9-12/h10-14H,3-9H2,1-2H3
InChIKeyIEHYQUQDSJYAQM-UHFFFAOYSA-N
XLogP0.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
CID 114210553
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine
CID 63195777
2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
CID 106459418
2-(3-methylcyclohexyl)-4-(2-methylpropylamino)butan-1-ol
CID 165488090
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
CID 106705870
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol (CID 165476580) is 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol is CC(C)CNCCC(CO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol?
The InChIKey is IEHYQUQDSJYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-10(2)7-13-5-3-11(8-14)12-4-6-17(15,16)9-12/h10-14H,3-9H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol?
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol has a molecular weight of 263.40 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol is sourced from PubChem (CID 165476580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).