1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole

C7H13PS — CID 14062607

IUPAC1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESCC1=C(C)CP(C)(=S)C1
InChIInChI=1S/C7H13PS/c1-6-4-8(3,9)5-7(6)2/h4-5H2,1-3H3
InChIKeyBXIBDACASDJRIS-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.45
Rot. Bonds

About 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole

1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (PubChem CID 14062607) has the molecular formula C7H13PS and a molecular weight of 160.22 g/mol. Its IUPAC name is 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.

Molecular Properties

Compound Name1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
PubChem CID14062607
Molecular FormulaC7H13PS
Molecular Weight160.22 g/mol
Exact Mass160.05
IUPAC Name1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole
SMILESCC1=C(C)CP(C)(=S)C1
InChIInChI=1S/C7H13PS/c1-6-4-8(3,9)5-7(6)2/h4-5H2,1-3H3
InChIKeyBXIBDACASDJRIS-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.45
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 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The IUPAC name of 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole (CID 14062607) is 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole.
What is the SMILES notation for 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The canonical SMILES for 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is CC1=C(C)CP(C)(=S)C1.
What is the InChIKey of 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
The InChIKey is BXIBDACASDJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13PS/c1-6-4-8(3,9)5-7(6)2/h4-5H2,1-3H3.
What are the key properties of 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole?
1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole has a molecular weight of 160.22 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-1-sulfanylidene-2,5-dihydro-1λ5-phosphole is sourced from PubChem (CID 14062607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).