1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one

C14H16ClOPS — CID 143295592

IUPAC1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one
SMILESC=C1CP1CCC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClOPS/c1-11-8-17(11)7-6-14(16)10-18-9-12-2-4-13(15)5-3-12/h2-5H,1,6-10H2
InChIKeyHUGGTCXHNKUNJS-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.54
Rot. Bonds7

About 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one

1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one (PubChem CID 143295592) has the molecular formula C14H16ClOPS and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one
PubChem CID143295592
Molecular FormulaC14H16ClOPS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one
SMILESC=C1CP1CCC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClOPS/c1-11-8-17(11)7-6-14(16)10-18-9-12-2-4-13(15)5-3-12/h2-5H,1,6-10H2
InChIKeyHUGGTCXHNKUNJS-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594
2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 78790693
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62518929
2-[(4-chlorophenyl)methylsulfanyl]-N-piperidin-4-ylacetamide
CID 119388300
3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106747082
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106747081
1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one (CID 143295592) is 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one is C=C1CP1CCC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one?
The InChIKey is HUGGTCXHNKUNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClOPS/c1-11-8-17(11)7-6-14(16)10-18-9-12-2-4-13(15)5-3-12/h2-5H,1,6-10H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one?
1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one has a molecular weight of 298.77 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one is sourced from PubChem (CID 143295592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).