2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate

C10H17NO6S — CID 162255706

IUPAC2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate
SMILES[H]/N=C/SCCC1(O)OCC(CO)(CO)COC1=O
InChIInChI=1S/C10H17NO6S/c11-7-18-2-1-10(15)8(14)16-5-9(3-12,4-13)6-17-10/h7,11-13,15H,1-6H2/b11-7+
InChIKeyZYOJEGPNBFHLSD-YRNVUSSQSA-N
MW279.31 g/mol
LogP-1.05
Rot. Bonds6

About 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate

2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate (PubChem CID 162255706) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate.

Molecular Properties

Compound Name2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate
PubChem CID162255706
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate
SMILES[H]/N=C/SCCC1(O)OCC(CO)(CO)COC1=O
InChIInChI=1S/C10H17NO6S/c11-7-18-2-1-10(15)8(14)16-5-9(3-12,4-13)6-17-10/h7,11-13,15H,1-6H2/b11-7+
InChIKeyZYOJEGPNBFHLSD-YRNVUSSQSA-N
XLogP-1.05
TPSA120.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate?
The IUPAC name of 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate (CID 162255706) is 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate.
What is the SMILES notation for 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate?
The canonical SMILES for 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate is [H]/N=C/SCCC1(O)OCC(CO)(CO)COC1=O.
What is the InChIKey of 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate?
The InChIKey is ZYOJEGPNBFHLSD-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17NO6S/c11-7-18-2-1-10(15)8(14)16-5-9(3-12,4-13)6-17-10/h7,11-13,15H,1-6H2/b11-7+.
What are the key properties of 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate?
2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate has a molecular weight of 279.31 g/mol, XLogP of -1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate is sourced from PubChem (CID 162255706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).