CID 58974567

C8H14O2PS- — CID 58974567

IUPAC—
SMILES[3H]C1CC([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-LPMMZNNDSA-M
MW207.25 g/mol
LogP0.88
Rot. Bonds3

About CID 58974567

CID 58974567 (PubChem CID 58974567) has the molecular formula C8H14O2PS- and a molecular weight of 207.25 g/mol.

Molecular Properties

Compound NameCID 58974567
PubChem CID58974567
Molecular FormulaC8H14O2PS-
Molecular Weight207.25 g/mol
Exact Mass207.05
IUPAC Name—
SMILES[3H]C1CC([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-LPMMZNNDSA-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 58974567?
The IUPAC name of CID 58974567 (CID 58974567) is not available.
What is the SMILES notation for CID 58974567?
The canonical SMILES for CID 58974567 is [3H]C1CC([CH])[C@@H](CCP(C)([O-])=S)O1.
What is the InChIKey of CID 58974567?
The InChIKey is DQZILGHUKZEIBH-LPMMZNNDSA-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 58974567?
CID 58974567 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 58974567 is sourced from PubChem (CID 58974567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).