CID 59767681

C8H14O2PS- — CID 59767681

IUPAC—
SMILES[3H]C1C[C@@H]([CH])[C@@H](CCP(C)([O-])=S)O1
InChIInChI=1S/C8H15O2PS/c1-7-3-5-10-8(7)4-6-11(2,9)12/h1,7-8H,3-6H2,2H3,(H,9,12)/p-1/t7-,8-,11?/m1/s1/i5T/t5?,7-,8-,11?
InChIKeyDQZILGHUKZEIBH-NTOJRMKBSA-M
MW207.25 g/mol
LogP0.88
Rot. Bonds3

About CID 59767681

CID 59767681 (PubChem CID 59767681) has the molecular formula C8H14O2PS- and a molecular weight of 207.25 g/mol.

Molecular Properties

Compound NameCID 59767681
PubChem CID59767681
Molecular FormulaC8H14O2PS-
Molecular Weight207.25 g/mol
Exact Mass207.05
IUPAC Name—
SMILES[3H]C1C[C@@H]([CH])[C@@H](CCP(C)([O-])=S)O1
InChIInChI=1S/C8H15O2PS/c1-7-3-5-10-8(7)4-6-11(2,9)12/h1,7-8H,3-6H2,2H3,(H,9,12)/p-1/t7-,8-,11?/m1/s1/i5T/t5?,7-,8-,11?
InChIKeyDQZILGHUKZEIBH-NTOJRMKBSA-M
XLogP0.88
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59767681?
The IUPAC name of CID 59767681 (CID 59767681) is not available.
What is the SMILES notation for CID 59767681?
The canonical SMILES for CID 59767681 is [3H]C1C[C@@H]([CH])[C@@H](CCP(C)([O-])=S)O1.
What is the InChIKey of CID 59767681?
The InChIKey is DQZILGHUKZEIBH-NTOJRMKBSA-M. The full InChI is InChI=1S/C8H15O2PS/c1-7-3-5-10-8(7)4-6-11(2,9)12/h1,7-8H,3-6H2,2H3,(H,9,12)/p-1/t7-,8-,11?/m1/s1/i5T/t5?,7-,8-,11?.
What are the key properties of CID 59767681?
CID 59767681 has a molecular weight of 207.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59767681 is sourced from PubChem (CID 59767681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).