1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole

C9H17PS — CID 164683766

IUPAC1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESCCCCP1(=S)CC=C(C)C1
InChIInChI=1S/C9H17PS/c1-3-4-6-10(11)7-5-9(2)8-10/h5H,3-4,6-8H2,1-2H3
InChIKeyNDQXIVOHELJUQG-UHFFFAOYSA-N
MW188.28 g/mol
LogP3.23
Rot. Bonds3

About 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole

1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (PubChem CID 164683766) has the molecular formula C9H17PS and a molecular weight of 188.28 g/mol. Its IUPAC name is 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.

Molecular Properties

Compound Name1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
PubChem CID164683766
Molecular FormulaC9H17PS
Molecular Weight188.28 g/mol
Exact Mass188.08
IUPAC Name1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESCCCCP1(=S)CC=C(C)C1
InChIInChI=1S/C9H17PS/c1-3-4-6-10(11)7-5-9(2)8-10/h5H,3-4,6-8H2,1-2H3
InChIKeyNDQXIVOHELJUQG-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The IUPAC name of 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (CID 164683766) is 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.
What is the SMILES notation for 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The canonical SMILES for 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is CCCCP1(=S)CC=C(C)C1.
What is the InChIKey of 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The InChIKey is NDQXIVOHELJUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17PS/c1-3-4-6-10(11)7-5-9(2)8-10/h5H,3-4,6-8H2,1-2H3.
What are the key properties of 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole has a molecular weight of 188.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is sourced from PubChem (CID 164683766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).