2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide

C13H23O7PS — CID 170686956

IUPAC2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide
SMILESC#CCSP1(=O)OCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H23O7PS/c1-2-13-22-21(14)19-11-9-17-7-5-15-3-4-16-6-8-18-10-12-20-21/h1H,3-13H2
InChIKeyBGRMRPLDLGDLTG-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.57
Rot. Bonds2

About 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide

2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide (PubChem CID 170686956) has the molecular formula C13H23O7PS and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide
PubChem CID170686956
Molecular FormulaC13H23O7PS
Molecular Weight354.36 g/mol
Exact Mass354.09
IUPAC Name2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide
SMILESC#CCSP1(=O)OCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H23O7PS/c1-2-13-22-21(14)19-11-9-17-7-5-15-3-4-16-6-8-18-10-12-20-21/h1H,3-13H2
InChIKeyBGRMRPLDLGDLTG-UHFFFAOYSA-N
XLogP1.57
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide?
The IUPAC name of 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide (CID 170686956) is 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide?
The canonical SMILES for 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide is C#CCSP1(=O)OCCOCCOCCOCCOCCO1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide?
The InChIKey is BGRMRPLDLGDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O7PS/c1-2-13-22-21(14)19-11-9-17-7-5-15-3-4-16-6-8-18-10-12-20-21/h1H,3-13H2.
What are the key properties of 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide?
2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide has a molecular weight of 354.36 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-1,3,6,9,12,15-hexaoxa-2λ5-phosphacycloheptadecane 2-oxide is sourced from PubChem (CID 170686956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).