3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol

C8H17NO4S — CID 103377469

IUPAC3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol
SMILESNCC1(OCCCO)CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO4S/c9-6-8(13-4-1-3-10)2-5-14(11,12)7-8/h10H,1-7,9H2
InChIKeyPYKGEVZHSNPSMK-UHFFFAOYSA-N
MW223.29 g/mol
LogP-1.10
Rot. Bonds5

About 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol

3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol (PubChem CID 103377469) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol
PubChem CID103377469
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol
SMILESNCC1(OCCCO)CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO4S/c9-6-8(13-4-1-3-10)2-5-14(11,12)7-8/h10H,1-7,9H2
InChIKeyPYKGEVZHSNPSMK-UHFFFAOYSA-N
XLogP-1.10
TPSA89.62 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 ≤ 5-1.10
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 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol?
The IUPAC name of 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol (CID 103377469) is 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol?
The canonical SMILES for 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol is NCC1(OCCCO)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol?
The InChIKey is PYKGEVZHSNPSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c9-6-8(13-4-1-3-10)2-5-14(11,12)7-8/h10H,1-7,9H2.
What are the key properties of 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol?
3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol has a molecular weight of 223.29 g/mol, XLogP of -1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxypropan-1-ol is sourced from PubChem (CID 103377469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).