2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane

C7H14NO3PS2 — CID 175325885

IUPAC2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)SN=C=S
InChIInChI=1S/C7H14NO3PS2/c1-6(2)10-12(9,11-7(3)4)14-8-5-13/h6-7H,1-4H3
InChIKeyFQYFDKQIAVRSCC-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.70
Rot. Bonds6

About 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane

2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane (PubChem CID 175325885) has the molecular formula C7H14NO3PS2 and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane.

Molecular Properties

Compound Name2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane
PubChem CID175325885
Molecular FormulaC7H14NO3PS2
Molecular Weight255.30 g/mol
Exact Mass255.02
IUPAC Name2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)SN=C=S
InChIInChI=1S/C7H14NO3PS2/c1-6(2)10-12(9,11-7(3)4)14-8-5-13/h6-7H,1-4H3
InChIKeyFQYFDKQIAVRSCC-UHFFFAOYSA-N
XLogP3.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane?
The IUPAC name of 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane (CID 175325885) is 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane.
What is the SMILES notation for 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane?
The canonical SMILES for 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane is CC(C)OP(=O)(OC(C)C)SN=C=S.
What is the InChIKey of 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane?
The InChIKey is FQYFDKQIAVRSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO3PS2/c1-6(2)10-12(9,11-7(3)4)14-8-5-13/h6-7H,1-4H3.
What are the key properties of 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane?
2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane has a molecular weight of 255.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[isothiocyanatosulfanyl(propan-2-yloxy)phosphoryl]oxypropane is sourced from PubChem (CID 175325885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).