3-hydroxysulfonothioylpropyl acetate

C5H10O4S2 — CID 54132797

IUPAC3-hydroxysulfonothioylpropyl acetate
SMILESCC(=O)OCCCS(=O)(O)=S
InChIInChI=1S/C5H10O4S2/c1-5(6)9-3-2-4-11(7,8)10/h2-4H2,1H3,(H,7,8,10)
InChIKeyNVNRMTWQCSWZEP-UHFFFAOYSA-N
MW198.26 g/mol
LogP0.16
Rot. Bonds4

About 3-hydroxysulfonothioylpropyl acetate

3-hydroxysulfonothioylpropyl acetate (PubChem CID 54132797) has the molecular formula C5H10O4S2 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-hydroxysulfonothioylpropyl acetate.

Molecular Properties

Compound Name3-hydroxysulfonothioylpropyl acetate
PubChem CID54132797
Molecular FormulaC5H10O4S2
Molecular Weight198.26 g/mol
Exact Mass198.00
IUPAC Name3-hydroxysulfonothioylpropyl acetate
SMILESCC(=O)OCCCS(=O)(O)=S
InChIInChI=1S/C5H10O4S2/c1-5(6)9-3-2-4-11(7,8)10/h2-4H2,1H3,(H,7,8,10)
InChIKeyNVNRMTWQCSWZEP-UHFFFAOYSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxysulfonothioylpropyl acetate?
The IUPAC name of 3-hydroxysulfonothioylpropyl acetate (CID 54132797) is 3-hydroxysulfonothioylpropyl acetate.
What is the SMILES notation for 3-hydroxysulfonothioylpropyl acetate?
The canonical SMILES for 3-hydroxysulfonothioylpropyl acetate is CC(=O)OCCCS(=O)(O)=S.
What is the InChIKey of 3-hydroxysulfonothioylpropyl acetate?
The InChIKey is NVNRMTWQCSWZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S2/c1-5(6)9-3-2-4-11(7,8)10/h2-4H2,1H3,(H,7,8,10).
What are the key properties of 3-hydroxysulfonothioylpropyl acetate?
3-hydroxysulfonothioylpropyl acetate has a molecular weight of 198.26 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfonothioylpropyl acetate is sourced from PubChem (CID 54132797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).