4-butoxy-2,6-dimethylbenzenethiol

C12H18OS — CID 91655340

IUPAC4-butoxy-2,6-dimethylbenzenethiol
SMILESCCCCOc1cc(C)c(S)c(C)c1
InChIInChI=1S/C12H18OS/c1-4-5-6-13-11-7-9(2)12(14)10(3)8-11/h7-8,14H,4-6H2,1-3H3
InChIKeyHRCBZJNLQRUZNY-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.77
Rot. Bonds4

About 4-butoxy-2,6-dimethylbenzenethiol

4-butoxy-2,6-dimethylbenzenethiol (PubChem CID 91655340) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 4-butoxy-2,6-dimethylbenzenethiol.

Molecular Properties

Compound Name4-butoxy-2,6-dimethylbenzenethiol
PubChem CID91655340
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name4-butoxy-2,6-dimethylbenzenethiol
SMILESCCCCOc1cc(C)c(S)c(C)c1
InChIInChI=1S/C12H18OS/c1-4-5-6-13-11-7-9(2)12(14)10(3)8-11/h7-8,14H,4-6H2,1-3H3
InChIKeyHRCBZJNLQRUZNY-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.77
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

1,3,5-tributoxybenzene
CID 15933337
1-butoxy-3,5-dimethylbenzene;methanamine
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4-butoxy-2,6-diethylphenol;4-butoxy-2,6-dimethylphenol
CID 175396015
4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine
CID 142000955
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2-methyl-4-nonoxyaniline
CID 43128997
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
2,4,6-tributoxyaniline
CID 130240432
1,2-dimethyl-4-propoxybenzene
CID 23549082

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2,6-dimethylbenzenethiol?
The IUPAC name of 4-butoxy-2,6-dimethylbenzenethiol (CID 91655340) is 4-butoxy-2,6-dimethylbenzenethiol.
What is the SMILES notation for 4-butoxy-2,6-dimethylbenzenethiol?
The canonical SMILES for 4-butoxy-2,6-dimethylbenzenethiol is CCCCOc1cc(C)c(S)c(C)c1.
What is the InChIKey of 4-butoxy-2,6-dimethylbenzenethiol?
The InChIKey is HRCBZJNLQRUZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-4-5-6-13-11-7-9(2)12(14)10(3)8-11/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 4-butoxy-2,6-dimethylbenzenethiol?
4-butoxy-2,6-dimethylbenzenethiol has a molecular weight of 210.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2,6-dimethylbenzenethiol is sourced from PubChem (CID 91655340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).