oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium

C10H14OPS2+ — CID 88831785

IUPACoxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium
SMILESC#C[C@H](CC)S[P+](=O)S[C@H](C#C)CC
InChIInChI=1S/C10H14OPS2/c1-5-9(6-2)13-12(11)14-10(7-3)8-4/h1,3,9-10H,6,8H2,2,4H3/q+1/t9-,10-/m1/s1
InChIKeyGHAGIJRWNIBLGF-NXEZZACHSA-N
MW245.33 g/mol
LogP3.93
Rot. Bonds6

About oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium

oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium (PubChem CID 88831785) has the molecular formula C10H14OPS2+ and a molecular weight of 245.33 g/mol. Its IUPAC name is oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium.

Molecular Properties

Compound Nameoxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium
PubChem CID88831785
Molecular FormulaC10H14OPS2+
Molecular Weight245.33 g/mol
Exact Mass245.02
IUPAC Nameoxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium
SMILESC#C[C@H](CC)S[P+](=O)S[C@H](C#C)CC
InChIInChI=1S/C10H14OPS2/c1-5-9(6-2)13-12(11)14-10(7-3)8-4/h1,3,9-10H,6,8H2,2,4H3/q+1/t9-,10-/m1/s1
InChIKeyGHAGIJRWNIBLGF-NXEZZACHSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium?
The IUPAC name of oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium (CID 88831785) is oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium.
What is the SMILES notation for oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium?
The canonical SMILES for oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium is C#C[C@H](CC)S[P+](=O)S[C@H](C#C)CC.
What is the InChIKey of oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium?
The InChIKey is GHAGIJRWNIBLGF-NXEZZACHSA-N. The full InChI is InChI=1S/C10H14OPS2/c1-5-9(6-2)13-12(11)14-10(7-3)8-4/h1,3,9-10H,6,8H2,2,4H3/q+1/t9-,10-/m1/s1.
What are the key properties of oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium?
oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium has a molecular weight of 245.33 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis[[(3S)-pent-1-yn-3-yl]sulfanyl]phosphanium is sourced from PubChem (CID 88831785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).