4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol

C8H17NO4S — CID 3131602

IUPAC4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol
SMILESCOCCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H17NO4S/c1-13-4-2-3-9-7-5-14(11,12)6-8(7)10/h7-10H,2-6H2,1H3
InChIKeyLANSYMMLEOTWHI-UHFFFAOYSA-N
MW223.29 g/mol
LogP-1.23
Rot. Bonds5

About 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol

4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol (PubChem CID 3131602) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol
PubChem CID3131602
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol
SMILESCOCCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H17NO4S/c1-13-4-2-3-9-7-5-14(11,12)6-8(7)10/h7-10H,2-6H2,1H3
InChIKeyLANSYMMLEOTWHI-UHFFFAOYSA-N
XLogP-1.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol (CID 3131602) is 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol is COCCCNC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is LANSYMMLEOTWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-13-4-2-3-9-7-5-14(11,12)6-8(7)10/h7-10H,2-6H2,1H3.
What are the key properties of 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol?
4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 223.29 g/mol, XLogP of -1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3131602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).