CID 153412637

C8H16BO3PS2 — CID 153412637

IUPAC—
SMILES[B][C@H]1CC(OP(=S)(S)CC)[C@@H](COC)O1
InChIInChI=1S/C8H16BO3PS2/c1-3-13(14,15)12-6-4-8(9)11-7(6)5-10-2/h6-8H,3-5H2,1-2H3,(H,14,15)/t6?,7-,8-/m1/s1
InChIKeySYDDAXHBSWUKJK-SPDVFEMOSA-N
MW266.13 g/mol
LogP1.56
Rot. Bonds5

About CID 153412637

CID 153412637 (PubChem CID 153412637) has the molecular formula C8H16BO3PS2 and a molecular weight of 266.13 g/mol.

Molecular Properties

Compound NameCID 153412637
PubChem CID153412637
Molecular FormulaC8H16BO3PS2
Molecular Weight266.13 g/mol
Exact Mass266.04
IUPAC Name—
SMILES[B][C@H]1CC(OP(=S)(S)CC)[C@@H](COC)O1
InChIInChI=1S/C8H16BO3PS2/c1-3-13(14,15)12-6-4-8(9)11-7(6)5-10-2/h6-8H,3-5H2,1-2H3,(H,14,15)/t6?,7-,8-/m1/s1
InChIKeySYDDAXHBSWUKJK-SPDVFEMOSA-N
XLogP1.56
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153412637?
The IUPAC name of CID 153412637 (CID 153412637) is not available.
What is the SMILES notation for CID 153412637?
The canonical SMILES for CID 153412637 is [B][C@H]1CC(OP(=S)(S)CC)[C@@H](COC)O1.
What is the InChIKey of CID 153412637?
The InChIKey is SYDDAXHBSWUKJK-SPDVFEMOSA-N. The full InChI is InChI=1S/C8H16BO3PS2/c1-3-13(14,15)12-6-4-8(9)11-7(6)5-10-2/h6-8H,3-5H2,1-2H3,(H,14,15)/t6?,7-,8-/m1/s1.
What are the key properties of CID 153412637?
CID 153412637 has a molecular weight of 266.13 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153412637 is sourced from PubChem (CID 153412637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).