4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol

C18H30OS — CID 70397039

IUPAC4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol
SMILESCCCCOc1ccc(S)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C18H30OS/c1-7-8-11-19-16-10-9-14(20)12-15(16)18(5,6)13-17(2,3)4/h9-10,12,20H,7-8,11,13H2,1-6H3
InChIKeyWNUAKOTVRYXGMQ-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.87
Rot. Bonds6

About 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol

4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol (PubChem CID 70397039) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol.

Molecular Properties

Compound Name4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol
PubChem CID70397039
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol
SMILESCCCCOc1ccc(S)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C18H30OS/c1-7-8-11-19-16-10-9-14(20)12-15(16)18(5,6)13-17(2,3)4/h9-10,12,20H,7-8,11,13H2,1-6H3
InChIKeyWNUAKOTVRYXGMQ-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
3,4-dipropoxybenzenethiol
CID 28939740
2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 22564642
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771
tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
CID 20502058
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
CID 53439952
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol?
The IUPAC name of 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol (CID 70397039) is 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol.
What is the SMILES notation for 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol?
The canonical SMILES for 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol is CCCCOc1ccc(S)cc1C(C)(C)CC(C)(C)C.
What is the InChIKey of 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol?
The InChIKey is WNUAKOTVRYXGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-7-8-11-19-16-10-9-14(20)12-15(16)18(5,6)13-17(2,3)4/h9-10,12,20H,7-8,11,13H2,1-6H3.
What are the key properties of 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol?
4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol has a molecular weight of 294.50 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol is sourced from PubChem (CID 70397039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).