3-propan-2-ylsulfanylpropoxybenzene

C12H18OS — CID 30619859

IUPAC3-propan-2-ylsulfanylpropoxybenzene
SMILESCC(C)SCCCOc1ccccc1
InChIInChI=1S/C12H18OS/c1-11(2)14-10-6-9-13-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyJSNSPUSLEHMUBL-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.60
Rot. Bonds6

About 3-propan-2-ylsulfanylpropoxybenzene

3-propan-2-ylsulfanylpropoxybenzene (PubChem CID 30619859) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-propan-2-ylsulfanylpropoxybenzene.

Molecular Properties

Compound Name3-propan-2-ylsulfanylpropoxybenzene
PubChem CID30619859
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name3-propan-2-ylsulfanylpropoxybenzene
SMILESCC(C)SCCCOc1ccccc1
InChIInChI=1S/C12H18OS/c1-11(2)14-10-6-9-13-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyJSNSPUSLEHMUBL-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.60
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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Related Compounds

1-iodo-4-(3-propan-2-ylsulfanylpropoxy)benzene
CID 2843535
1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene
CID 71429774
1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2843459
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
pentoxybenzene;undecane
CID 174778179
[4-(chloromethyl)-6-methylheptoxy]benzene
CID 66033410
3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
CID 105353973
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581
ethane;2-methylsulfanylethoxybenzene
CID 54419236
1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene
CID 2232763
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanylpropoxybenzene?
The IUPAC name of 3-propan-2-ylsulfanylpropoxybenzene (CID 30619859) is 3-propan-2-ylsulfanylpropoxybenzene.
What is the SMILES notation for 3-propan-2-ylsulfanylpropoxybenzene?
The canonical SMILES for 3-propan-2-ylsulfanylpropoxybenzene is CC(C)SCCCOc1ccccc1.
What is the InChIKey of 3-propan-2-ylsulfanylpropoxybenzene?
The InChIKey is JSNSPUSLEHMUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-11(2)14-10-6-9-13-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of 3-propan-2-ylsulfanylpropoxybenzene?
3-propan-2-ylsulfanylpropoxybenzene has a molecular weight of 210.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanylpropoxybenzene is sourced from PubChem (CID 30619859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).