1-butylsulfanyl-4-methylbenzene;ethane

C13H22S — CID 145281456

IUPAC1-butylsulfanyl-4-methylbenzene;ethane
SMILESCC.CCCCSc1ccc(C)cc1
InChIInChI=1S/C11H16S.C2H6/c1-3-4-9-12-11-7-5-10(2)6-8-11;1-2/h5-8H,3-4,9H2,1-2H3;1-2H3
InChIKeyHGFUQBKORDAQHC-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.91
Rot. Bonds4

About 1-butylsulfanyl-4-methylbenzene;ethane

1-butylsulfanyl-4-methylbenzene;ethane (PubChem CID 145281456) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 1-butylsulfanyl-4-methylbenzene;ethane.

Molecular Properties

Compound Name1-butylsulfanyl-4-methylbenzene;ethane
PubChem CID145281456
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name1-butylsulfanyl-4-methylbenzene;ethane
SMILESCC.CCCCSc1ccc(C)cc1
InChIInChI=1S/C11H16S.C2H6/c1-3-4-9-12-11-7-5-10(2)6-8-11;1-2/h5-8H,3-4,9H2,1-2H3;1-2H3
InChIKeyHGFUQBKORDAQHC-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4-methylbenzene;ethane?
The IUPAC name of 1-butylsulfanyl-4-methylbenzene;ethane (CID 145281456) is 1-butylsulfanyl-4-methylbenzene;ethane.
What is the SMILES notation for 1-butylsulfanyl-4-methylbenzene;ethane?
The canonical SMILES for 1-butylsulfanyl-4-methylbenzene;ethane is CC.CCCCSc1ccc(C)cc1.
What is the InChIKey of 1-butylsulfanyl-4-methylbenzene;ethane?
The InChIKey is HGFUQBKORDAQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S.C2H6/c1-3-4-9-12-11-7-5-10(2)6-8-11;1-2/h5-8H,3-4,9H2,1-2H3;1-2H3.
What are the key properties of 1-butylsulfanyl-4-methylbenzene;ethane?
1-butylsulfanyl-4-methylbenzene;ethane has a molecular weight of 210.39 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-methylbenzene;ethane is sourced from PubChem (CID 145281456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).