CID 174110333

C9H14BO3PS3 — CID 174110333

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC)CO[C@@H]1[C@@H]2OP1(=S)SCCS1
InChIInChI=1S/C9H14BO3PS3/c1-2-9-5-11-6(8(10)12-9)7(9)13-14(15)16-3-4-17-14/h6-8H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyNFWFQQUCMKOZBD-XAVMHZPKSA-N
MW308.20 g/mol
LogP2.15
Rot. Bonds3

About CID 174110333

CID 174110333 (PubChem CID 174110333) has the molecular formula C9H14BO3PS3 and a molecular weight of 308.20 g/mol.

Molecular Properties

Compound NameCID 174110333
PubChem CID174110333
Molecular FormulaC9H14BO3PS3
Molecular Weight308.20 g/mol
Exact Mass307.99
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC)CO[C@@H]1[C@@H]2OP1(=S)SCCS1
InChIInChI=1S/C9H14BO3PS3/c1-2-9-5-11-6(8(10)12-9)7(9)13-14(15)16-3-4-17-14/h6-8H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyNFWFQQUCMKOZBD-XAVMHZPKSA-N
XLogP2.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.15
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 174110333?
The IUPAC name of CID 174110333 (CID 174110333) is not available.
What is the SMILES notation for CID 174110333?
The canonical SMILES for CID 174110333 is [B][C@@H]1O[C@@]2(CC)CO[C@@H]1[C@@H]2OP1(=S)SCCS1.
What is the InChIKey of CID 174110333?
The InChIKey is NFWFQQUCMKOZBD-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H14BO3PS3/c1-2-9-5-11-6(8(10)12-9)7(9)13-14(15)16-3-4-17-14/h6-8H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of CID 174110333?
CID 174110333 has a molecular weight of 308.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174110333 is sourced from PubChem (CID 174110333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).