2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione

C17H18OS — CID 12030861

IUPAC2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione
SMILESCC(C)(C)C(=S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18OS/c1-17(2,3)16(19)13-9-11-15(12-10-13)18-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyVEDOHLILUOJFEY-UHFFFAOYSA-N
MW270.40 g/mol
LogP5.24
Rot. Bonds3

About 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione

2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione (PubChem CID 12030861) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione
PubChem CID12030861
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione
SMILESCC(C)(C)C(=S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18OS/c1-17(2,3)16(19)13-9-11-15(12-10-13)18-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyVEDOHLILUOJFEY-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

phenoxybenzene;propane-2,2-diol
CID 174556232
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide
CID 20986191
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
3-(dimethylamino)-N,N-dimethyl-2-(4-phenoxyphenyl)prop-2-enethioamide
CID 4669944
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
2,2-difluoro-N-methyl-1-(4-phenoxyphenyl)propan-1-imine
CID 59157199
3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid
CID 88840278
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
2,2-dimethyl-1-[4-(4-phenoxybenzoyl)piperazin-1-yl]propan-1-one
CID 52573410
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
4-phenoxybenzoyl bromide
CID 116924551

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione?
The IUPAC name of 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione (CID 12030861) is 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione.
What is the SMILES notation for 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione?
The canonical SMILES for 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione is CC(C)(C)C(=S)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione?
The InChIKey is VEDOHLILUOJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-17(2,3)16(19)13-9-11-15(12-10-13)18-14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione?
2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione has a molecular weight of 270.40 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione is sourced from PubChem (CID 12030861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).