1-(4-ethylphenyl)butane-2-thiol

C12H18S — CID 123204908

IUPAC1-(4-ethylphenyl)butane-2-thiol
SMILESCCc1ccc(CC(S)CC)cc1
InChIInChI=1S/C12H18S/c1-3-10-5-7-11(8-6-10)9-12(13)4-2/h5-8,12-13H,3-4,9H2,1-2H3
InChIKeyYYYIDGPUUANAIC-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.50
Rot. Bonds4

About 1-(4-ethylphenyl)butane-2-thiol

1-(4-ethylphenyl)butane-2-thiol (PubChem CID 123204908) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)butane-2-thiol.

Molecular Properties

Compound Name1-(4-ethylphenyl)butane-2-thiol
PubChem CID123204908
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1-(4-ethylphenyl)butane-2-thiol
SMILESCCc1ccc(CC(S)CC)cc1
InChIInChI=1S/C12H18S/c1-3-10-5-7-11(8-6-10)9-12(13)4-2/h5-8,12-13H,3-4,9H2,1-2H3
InChIKeyYYYIDGPUUANAIC-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.50
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

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CID 91207141
alumane;1,4-diethylbenzene
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1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol
CID 123605685
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
1-(3-chloro-2-methylpentyl)-4-ethylbenzene
CID 63560501
1,4-diethylbenzene;ethane;methane
CID 166131756
(4-ethylphenyl)-(methylamino)methanethiol
CID 116954449
3-(4-ethylphenyl)propane-1,2-diamine
CID 151041648
1-chloro-4-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
CID 55197752
1,4-diethylbenzene;oxoalumane
CID 174317758
1-ethyl-4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]benzene
CID 102370536
3-(4-ethylphenyl)-1,1-difluoropropan-2-ol
CID 112575617

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)butane-2-thiol?
The IUPAC name of 1-(4-ethylphenyl)butane-2-thiol (CID 123204908) is 1-(4-ethylphenyl)butane-2-thiol.
What is the SMILES notation for 1-(4-ethylphenyl)butane-2-thiol?
The canonical SMILES for 1-(4-ethylphenyl)butane-2-thiol is CCc1ccc(CC(S)CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)butane-2-thiol?
The InChIKey is YYYIDGPUUANAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-3-10-5-7-11(8-6-10)9-12(13)4-2/h5-8,12-13H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)butane-2-thiol?
1-(4-ethylphenyl)butane-2-thiol has a molecular weight of 194.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)butane-2-thiol is sourced from PubChem (CID 123204908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).