4-(3-methylpentan-3-yl)benzenethiol

C12H18S — CID 129033225

IUPAC4-(3-methylpentan-3-yl)benzenethiol
SMILESCCC(C)(CC)c1ccc(S)cc1
InChIInChI=1S/C12H18S/c1-4-12(3,5-2)10-6-8-11(13)9-7-10/h6-9,13H,4-5H2,1-3H3
InChIKeyNMMRHRVMHZYQGW-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.05
Rot. Bonds3

About 4-(3-methylpentan-3-yl)benzenethiol

4-(3-methylpentan-3-yl)benzenethiol (PubChem CID 129033225) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 4-(3-methylpentan-3-yl)benzenethiol.

Molecular Properties

Compound Name4-(3-methylpentan-3-yl)benzenethiol
PubChem CID129033225
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name4-(3-methylpentan-3-yl)benzenethiol
SMILESCCC(C)(CC)c1ccc(S)cc1
InChIInChI=1S/C12H18S/c1-4-12(3,5-2)10-6-8-11(13)9-7-10/h6-9,13H,4-5H2,1-3H3
InChIKeyNMMRHRVMHZYQGW-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-(3-methylpentan-3-yl)benzene
CID 170407993
1-ethyl-4-(3-methylpentan-3-yl)benzene
CID 154560765
ethane;3-methylpentan-3-ylbenzene
CID 90745317
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol
CID 118920741
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
[4-[4-(3-methylpentan-3-yl)phenyl]phenyl] thiohypofluorite
CID 134256589
1-(3-methylpentan-3-yl)-4-[1-(4-propan-2-ylphenyl)ethyl]benzene
CID 163649969
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
3-methyl-3-(4-methylphenyl)pentan-1-amine
CID 126514675
2-(3-methylpentan-3-yl)triphenylene
CID 143326893
1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene
CID 143318084

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-yl)benzenethiol?
The IUPAC name of 4-(3-methylpentan-3-yl)benzenethiol (CID 129033225) is 4-(3-methylpentan-3-yl)benzenethiol.
What is the SMILES notation for 4-(3-methylpentan-3-yl)benzenethiol?
The canonical SMILES for 4-(3-methylpentan-3-yl)benzenethiol is CCC(C)(CC)c1ccc(S)cc1.
What is the InChIKey of 4-(3-methylpentan-3-yl)benzenethiol?
The InChIKey is NMMRHRVMHZYQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-4-12(3,5-2)10-6-8-11(13)9-7-10/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 4-(3-methylpentan-3-yl)benzenethiol?
4-(3-methylpentan-3-yl)benzenethiol has a molecular weight of 194.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-yl)benzenethiol is sourced from PubChem (CID 129033225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).