1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene

C18H30O3S — CID 21434055

IUPAC1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene
SMILESCSc1ccc(OCCCCOCCCCOC(C)C)cc1
InChIInChI=1S/C18H30O3S/c1-16(2)20-14-6-4-12-19-13-5-7-15-21-17-8-10-18(22-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3
InChIKeyPYOZJVZJZDPOCT-UHFFFAOYSA-N
MW326.50 g/mol
LogP4.79
Rot. Bonds13

About 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene

1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene (PubChem CID 21434055) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene
PubChem CID21434055
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene
SMILESCSc1ccc(OCCCCOCCCCOC(C)C)cc1
InChIInChI=1S/C18H30O3S/c1-16(2)20-14-6-4-12-19-13-5-7-15-21-17-8-10-18(22-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3
InChIKeyPYOZJVZJZDPOCT-UHFFFAOYSA-N
XLogP4.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
5-(4-methylsulfanylphenoxy)pentan-1-amine
CID 63649657
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882
1-[2-(2-chloroethoxy)ethoxy]-4-methylsulfanylbenzene
CID 63665656
1-(2-ethoxyethoxy)-4-methylsulfanylbenzene
CID 57317041
[4-[3-(2-propan-2-yloxyethoxy)propoxy]phenyl]methanamine
CID 43254235
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995
1-(2,3-dimethylbutoxy)-4-methylsulfanylbenzene
CID 170050280
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
3-(4-methylsulfanylphenoxy)propanal
CID 63648707
5-methyl-N-[2-(4-methylsulfanylphenoxy)ethyl]hexan-2-amine
CID 55245786

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene?
The IUPAC name of 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene (CID 21434055) is 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene.
What is the SMILES notation for 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene?
The canonical SMILES for 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene is CSc1ccc(OCCCCOCCCCOC(C)C)cc1.
What is the InChIKey of 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene?
The InChIKey is PYOZJVZJZDPOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-16(2)20-14-6-4-12-19-13-5-7-15-21-17-8-10-18(22-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3.
What are the key properties of 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene?
1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene has a molecular weight of 326.50 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene is sourced from PubChem (CID 21434055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).