1-[ethoxy(methyl)phosphoryl]sulfanylbutane

C7H17O2PS — CID 556210

IUPAC1-[ethoxy(methyl)phosphoryl]sulfanylbutane
SMILESCCCCSP(C)(=O)OCC
InChIInChI=1S/C7H17O2PS/c1-4-6-7-11-10(3,8)9-5-2/h4-7H2,1-3H3
InChIKeyXDNMUGCPWLLDFB-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.38
Rot. Bonds6

About 1-[ethoxy(methyl)phosphoryl]sulfanylbutane

1-[ethoxy(methyl)phosphoryl]sulfanylbutane (PubChem CID 556210) has the molecular formula C7H17O2PS and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-[ethoxy(methyl)phosphoryl]sulfanylbutane.

Molecular Properties

Compound Name1-[ethoxy(methyl)phosphoryl]sulfanylbutane
PubChem CID556210
Molecular FormulaC7H17O2PS
Molecular Weight196.25 g/mol
Exact Mass196.07
IUPAC Name1-[ethoxy(methyl)phosphoryl]sulfanylbutane
SMILESCCCCSP(C)(=O)OCC
InChIInChI=1S/C7H17O2PS/c1-4-6-7-11-10(3,8)9-5-2/h4-7H2,1-3H3
InChIKeyXDNMUGCPWLLDFB-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(methyl)phosphoryl]sulfanylbutane?
The IUPAC name of 1-[ethoxy(methyl)phosphoryl]sulfanylbutane (CID 556210) is 1-[ethoxy(methyl)phosphoryl]sulfanylbutane.
What is the SMILES notation for 1-[ethoxy(methyl)phosphoryl]sulfanylbutane?
The canonical SMILES for 1-[ethoxy(methyl)phosphoryl]sulfanylbutane is CCCCSP(C)(=O)OCC.
What is the InChIKey of 1-[ethoxy(methyl)phosphoryl]sulfanylbutane?
The InChIKey is XDNMUGCPWLLDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O2PS/c1-4-6-7-11-10(3,8)9-5-2/h4-7H2,1-3H3.
What are the key properties of 1-[ethoxy(methyl)phosphoryl]sulfanylbutane?
1-[ethoxy(methyl)phosphoryl]sulfanylbutane has a molecular weight of 196.25 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(methyl)phosphoryl]sulfanylbutane is sourced from PubChem (CID 556210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).