1-butyl-2-propan-2-ylsulfanylbenzene

C13H20S — CID 142056517

IUPAC1-butyl-2-propan-2-ylsulfanylbenzene
SMILESCCCCc1ccccc1SC(C)C
InChIInChI=1S/C13H20S/c1-4-5-8-12-9-6-7-10-13(12)14-11(2)3/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyASDUYNGOBGKUJT-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.53
Rot. Bonds5

About 1-butyl-2-propan-2-ylsulfanylbenzene

1-butyl-2-propan-2-ylsulfanylbenzene (PubChem CID 142056517) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1-butyl-2-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-butyl-2-propan-2-ylsulfanylbenzene
PubChem CID142056517
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1-butyl-2-propan-2-ylsulfanylbenzene
SMILESCCCCc1ccccc1SC(C)C
InChIInChI=1S/C13H20S/c1-4-5-8-12-9-6-7-10-13(12)14-11(2)3/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyASDUYNGOBGKUJT-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2-(disulfanyl)benzene
CID 88545056
CID 159940559
CID 159940559
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
(2-butylphenyl) carbamodithioate;molybdenum
CID 159051812
2-butylbenzenethiol;trihydrofluoride
CID 173024842
1-(2-butylphenyl)propan-2-amine
CID 21117027
1-octyl-2-phenylsulfanylbenzene
CID 174593627
(2-butylphenyl)sulfanylurea
CID 21150914
S-methyl 2-(2-butylphenyl)ethanethioate
CID 169145203
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-butyl-2-propan-2-ylsulfanylbenzene (CID 142056517) is 1-butyl-2-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-butyl-2-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-butyl-2-propan-2-ylsulfanylbenzene is CCCCc1ccccc1SC(C)C.
What is the InChIKey of 1-butyl-2-propan-2-ylsulfanylbenzene?
The InChIKey is ASDUYNGOBGKUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-4-5-8-12-9-6-7-10-13(12)14-11(2)3/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of 1-butyl-2-propan-2-ylsulfanylbenzene?
1-butyl-2-propan-2-ylsulfanylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 142056517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).