(3-aminothietan-3-yl)methanediol

C4H9NO2S — CID 123505856

IUPAC(3-aminothietan-3-yl)methanediol
SMILESNC1(C(O)O)CSC1
InChIInChI=1S/C4H9NO2S/c5-4(3(6)7)1-8-2-4/h3,6-7H,1-2,5H2
InChIKeyFERCTBJOPXCOAL-UHFFFAOYSA-N
MW135.19 g/mol
LogP-1.26
Rot. Bonds1

About (3-aminothietan-3-yl)methanediol

(3-aminothietan-3-yl)methanediol (PubChem CID 123505856) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is (3-aminothietan-3-yl)methanediol.

Molecular Properties

Compound Name(3-aminothietan-3-yl)methanediol
PubChem CID123505856
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name(3-aminothietan-3-yl)methanediol
SMILESNC1(C(O)O)CSC1
InChIInChI=1S/C4H9NO2S/c5-4(3(6)7)1-8-2-4/h3,6-7H,1-2,5H2
InChIKeyFERCTBJOPXCOAL-UHFFFAOYSA-N
XLogP-1.26
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminothietan-3-yl)methanediol?
The IUPAC name of (3-aminothietan-3-yl)methanediol (CID 123505856) is (3-aminothietan-3-yl)methanediol.
What is the SMILES notation for (3-aminothietan-3-yl)methanediol?
The canonical SMILES for (3-aminothietan-3-yl)methanediol is NC1(C(O)O)CSC1.
What is the InChIKey of (3-aminothietan-3-yl)methanediol?
The InChIKey is FERCTBJOPXCOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-4(3(6)7)1-8-2-4/h3,6-7H,1-2,5H2.
What are the key properties of (3-aminothietan-3-yl)methanediol?
(3-aminothietan-3-yl)methanediol has a molecular weight of 135.19 g/mol, XLogP of -1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminothietan-3-yl)methanediol is sourced from PubChem (CID 123505856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).