(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol

C7H15NO4S — CID 6347765

IUPAC(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](NCCCO)C1
InChIInChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2/t6-,7-/m1/s1
InChIKeyUVQDNFWQAJOWAG-RNFRBKRXSA-N
MW209.27 g/mol
LogP-1.88
Rot. Bonds4

About (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol

(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol (PubChem CID 6347765) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
PubChem CID6347765
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](NCCCO)C1
InChIInChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2/t6-,7-/m1/s1
InChIKeyUVQDNFWQAJOWAG-RNFRBKRXSA-N
XLogP-1.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
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 (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol (CID 6347765) is (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](NCCCO)C1.
What is the InChIKey of (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is UVQDNFWQAJOWAG-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol?
(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 209.27 g/mol, XLogP of -1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 6347765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).