4-butylbenzenethiol;4-propan-2-ylbenzenethiol

C19H26S2 — CID 162129320

IUPAC4-butylbenzenethiol;4-propan-2-ylbenzenethiol
SMILESCC(C)c1ccc(S)cc1.CCCCc1ccc(S)cc1
InChIInChI=1S/C10H14S.C9H12S/c1-2-3-4-9-5-7-10(11)8-6-9;1-7(2)8-3-5-9(10)6-4-8/h5-8,11H,2-4H2,1H3;3-7,10H,1-2H3
InChIKeyZILNAJGVPQSLJN-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.42
Rot. Bonds4

About 4-butylbenzenethiol;4-propan-2-ylbenzenethiol

4-butylbenzenethiol;4-propan-2-ylbenzenethiol (PubChem CID 162129320) has the molecular formula C19H26S2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 4-butylbenzenethiol;4-propan-2-ylbenzenethiol.

Molecular Properties

Compound Name4-butylbenzenethiol;4-propan-2-ylbenzenethiol
PubChem CID162129320
Molecular FormulaC19H26S2
Molecular Weight318.55 g/mol
Exact Mass318.15
IUPAC Name4-butylbenzenethiol;4-propan-2-ylbenzenethiol
SMILESCC(C)c1ccc(S)cc1.CCCCc1ccc(S)cc1
InChIInChI=1S/C10H14S.C9H12S/c1-2-3-4-9-5-7-10(11)8-6-9;1-7(2)8-3-5-9(10)6-4-8/h5-8,11H,2-4H2,1H3;3-7,10H,1-2H3
InChIKeyZILNAJGVPQSLJN-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
bis(4-butylphenyl)methylphosphane
CID 90110025
1-butyl-4-propan-2-ylbenzene;ethane;4-(4-hydroxyphenyl)phenol
CID 158673942
1-butyl-4-(1-methoxyethyl)benzene
CID 143934734
ethane;3-(4-propan-2-ylphenyl)propane-1-thiol
CID 144873954
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
1-nonyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene
CID 151164547
1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 70822243
1-[chloro-(4-propan-2-ylphenyl)methyl]-4-propylbenzene
CID 63432561

Frequently Asked Questions

What is the IUPAC name of 4-butylbenzenethiol;4-propan-2-ylbenzenethiol?
The IUPAC name of 4-butylbenzenethiol;4-propan-2-ylbenzenethiol (CID 162129320) is 4-butylbenzenethiol;4-propan-2-ylbenzenethiol.
What is the SMILES notation for 4-butylbenzenethiol;4-propan-2-ylbenzenethiol?
The canonical SMILES for 4-butylbenzenethiol;4-propan-2-ylbenzenethiol is CC(C)c1ccc(S)cc1.CCCCc1ccc(S)cc1.
What is the InChIKey of 4-butylbenzenethiol;4-propan-2-ylbenzenethiol?
The InChIKey is ZILNAJGVPQSLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C9H12S/c1-2-3-4-9-5-7-10(11)8-6-9;1-7(2)8-3-5-9(10)6-4-8/h5-8,11H,2-4H2,1H3;3-7,10H,1-2H3.
What are the key properties of 4-butylbenzenethiol;4-propan-2-ylbenzenethiol?
4-butylbenzenethiol;4-propan-2-ylbenzenethiol has a molecular weight of 318.55 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylbenzenethiol;4-propan-2-ylbenzenethiol is sourced from PubChem (CID 162129320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).