1-tert-butyl-4-propylsulfanylbenzene

C13H20S — CID 86200196

IUPAC1-tert-butyl-4-propylsulfanylbenzene
SMILESCCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20S/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyMWQJOENTSIXMMS-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.49
Rot. Bonds3

About 1-tert-butyl-4-propylsulfanylbenzene

1-tert-butyl-4-propylsulfanylbenzene (PubChem CID 86200196) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1-tert-butyl-4-propylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-propylsulfanylbenzene
PubChem CID86200196
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1-tert-butyl-4-propylsulfanylbenzene
SMILESCCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20S/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyMWQJOENTSIXMMS-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Tert-Butylbenzenethiol
CID 75454
Benzene, 1-methyl-4-(methylthio)-
CID 69334
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
Mecaptid
CID 168679
2-((4-Tert-butylphenyl)sulfanyl)acetic acid
CID 252397
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
4-Tert-butylphenyl methyl sulfide
CID 138968
4-(Ethylthio)toluene
CID 136431
2,4-Dimethylthioanisole
CID 305841

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-propylsulfanylbenzene (CID 86200196) is 1-tert-butyl-4-propylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-propylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-propylsulfanylbenzene is CCCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-propylsulfanylbenzene?
The InChIKey is MWQJOENTSIXMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of 1-tert-butyl-4-propylsulfanylbenzene?
1-tert-butyl-4-propylsulfanylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propylsulfanylbenzene is sourced from PubChem (CID 86200196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).