1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one

C14H20OS — CID 65133763

IUPAC1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one
SMILESCc1ccccc1CC(=O)CSC(C)(C)C
InChIInChI=1S/C14H20OS/c1-11-7-5-6-8-12(11)9-13(15)10-16-14(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyFFWLMUSRRRLLEU-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.64
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one

1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one (PubChem CID 65133763) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one
PubChem CID65133763
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one
SMILESCc1ccccc1CC(=O)CSC(C)(C)C
InChIInChI=1S/C14H20OS/c1-11-7-5-6-8-12(11)9-13(15)10-16-14(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyFFWLMUSRRRLLEU-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one
CID 65131209
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
2-(2-methylphenyl)acetic acid
CID 67440217
3-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116560190
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 65133136
3,3-dimethyl-1-(2-methylphenyl)pentan-2-one
CID 62677864
1-(1-benzothiophen-2-yl)-3-(2-methylphenyl)propan-2-one
CID 146932608
1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one
CID 65133139
1-(2-methylphenyl)heptan-2-one
CID 61055450
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one (CID 65133763) is 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one is Cc1ccccc1CC(=O)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one?
The InChIKey is FFWLMUSRRRLLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-11-7-5-6-8-12(11)9-13(15)10-16-14(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one?
1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one has a molecular weight of 236.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one is sourced from PubChem (CID 65133763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).