2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene

C14H22OS — CID 30842801

IUPAC2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene
SMILESCc1ccc(OCCCSC(C)C)c(C)c1
InChIInChI=1S/C14H22OS/c1-11(2)16-9-5-8-15-14-7-6-12(3)10-13(14)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyLRUTWZFXNJYCLS-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.21
Rot. Bonds6

About 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene

2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene (PubChem CID 30842801) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene
PubChem CID30842801
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene
SMILESCc1ccc(OCCCSC(C)C)c(C)c1
InChIInChI=1S/C14H22OS/c1-11(2)16-9-5-8-15-14-7-6-12(3)10-13(14)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyLRUTWZFXNJYCLS-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene?
The IUPAC name of 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene (CID 30842801) is 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene.
What is the SMILES notation for 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene?
The canonical SMILES for 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene is Cc1ccc(OCCCSC(C)C)c(C)c1.
What is the InChIKey of 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene?
The InChIKey is LRUTWZFXNJYCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-11(2)16-9-5-8-15-14-7-6-12(3)10-13(14)4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene?
2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene has a molecular weight of 238.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene is sourced from PubChem (CID 30842801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).