5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one

C21H23ClOS — CID 157431532

IUPAC5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one
SMILESCS(C)(Cl)CCCCC(=O)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C21H23ClOS/c1-24(2,22)14-6-5-9-21(23)18-13-12-17-11-10-16-7-3-4-8-19(16)20(17)15-18/h3-4,7-8,10-13,15H,5-6,9,14H2,1-2H3
InChIKeyKDBJLOMUYGNOFM-UHFFFAOYSA-N
MW358.93 g/mol
LogP6.56
Rot. Bonds6

About 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one

5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one (PubChem CID 157431532) has the molecular formula C21H23ClOS and a molecular weight of 358.93 g/mol. Its IUPAC name is 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one.

Molecular Properties

Compound Name5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one
PubChem CID157431532
Molecular FormulaC21H23ClOS
Molecular Weight358.93 g/mol
Exact Mass358.12
IUPAC Name5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one
SMILESCS(C)(Cl)CCCCC(=O)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C21H23ClOS/c1-24(2,22)14-6-5-9-21(23)18-13-12-17-11-10-16-7-3-4-8-19(16)20(17)15-18/h3-4,7-8,10-13,15H,5-6,9,14H2,1-2H3
InChIKeyKDBJLOMUYGNOFM-UHFFFAOYSA-N
XLogP6.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.93
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one?
The IUPAC name of 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one (CID 157431532) is 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one.
What is the SMILES notation for 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one?
The canonical SMILES for 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one is CS(C)(Cl)CCCCC(=O)c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one?
The InChIKey is KDBJLOMUYGNOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClOS/c1-24(2,22)14-6-5-9-21(23)18-13-12-17-11-10-16-7-3-4-8-19(16)20(17)15-18/h3-4,7-8,10-13,15H,5-6,9,14H2,1-2H3.
What are the key properties of 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one?
5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one has a molecular weight of 358.93 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one is sourced from PubChem (CID 157431532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).