CID 174110329

C9H16BO3PS3 — CID 174110329

IUPAC—
SMILES[B][C@@H]1O[C@H](CC)[C@@H](OP2(=S)SCCS2)[C@H]1OC
InChIInChI=1S/C9H16BO3PS3/c1-3-6-7(8(11-2)9(10)12-6)13-14(15)16-4-5-17-14/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9-/m1/s1
InChIKeyFRJXQHLEZCDNGF-FNCVBFRFSA-N
MW310.21 g/mol
LogP2.39
Rot. Bonds4

About CID 174110329

CID 174110329 (PubChem CID 174110329) has the molecular formula C9H16BO3PS3 and a molecular weight of 310.21 g/mol.

Molecular Properties

Compound NameCID 174110329
PubChem CID174110329
Molecular FormulaC9H16BO3PS3
Molecular Weight310.21 g/mol
Exact Mass310.01
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CC)[C@@H](OP2(=S)SCCS2)[C@H]1OC
InChIInChI=1S/C9H16BO3PS3/c1-3-6-7(8(11-2)9(10)12-6)13-14(15)16-4-5-17-14/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9-/m1/s1
InChIKeyFRJXQHLEZCDNGF-FNCVBFRFSA-N
XLogP2.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174110329?
The IUPAC name of CID 174110329 (CID 174110329) is not available.
What is the SMILES notation for CID 174110329?
The canonical SMILES for CID 174110329 is [B][C@@H]1O[C@H](CC)[C@@H](OP2(=S)SCCS2)[C@H]1OC.
What is the InChIKey of CID 174110329?
The InChIKey is FRJXQHLEZCDNGF-FNCVBFRFSA-N. The full InChI is InChI=1S/C9H16BO3PS3/c1-3-6-7(8(11-2)9(10)12-6)13-14(15)16-4-5-17-14/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9-/m1/s1.
What are the key properties of CID 174110329?
CID 174110329 has a molecular weight of 310.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174110329 is sourced from PubChem (CID 174110329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).