1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene

C13H20S — CID 177208005

IUPAC1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene
SMILESCc1ccc(CCCSC(C)C)cc1
InChIInChI=1S/C13H20S/c1-11(2)14-10-4-5-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyPJTVDOWOYKUVIT-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.07
Rot. Bonds5

About 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene

1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene (PubChem CID 177208005) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene
PubChem CID177208005
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene
SMILESCc1ccc(CCCSC(C)C)cc1
InChIInChI=1S/C13H20S/c1-11(2)14-10-4-5-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyPJTVDOWOYKUVIT-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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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Related Compounds

1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-methyl-4-octylbenzene
CID 11052746
1-methyl-4-(4-methylnonyl)benzene
CID 59776274
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
1-(3-iodopropyl)-4-methylbenzene
CID 18402542
1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
1-butyl-4-methylbenzene;trifluoroalumane
CID 175081213
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
CID 70388398
CID 70388398

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene?
The IUPAC name of 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene (CID 177208005) is 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene?
The canonical SMILES for 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene is Cc1ccc(CCCSC(C)C)cc1.
What is the InChIKey of 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene?
The InChIKey is PJTVDOWOYKUVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-11(2)14-10-4-5-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene?
1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene has a molecular weight of 208.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene is sourced from PubChem (CID 177208005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).