4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal

C17H20OS2 — CID 157477931

IUPAC4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal
SMILESCc1ccc(S)cc1.Cc1ccc(SCCC=O)cc1
InChIInChI=1S/C10H12OS.C7H8S/c1-9-3-5-10(6-4-9)12-8-2-7-11;1-6-2-4-7(8)5-3-6/h3-7H,2,8H2,1H3;2-5,8H,1H3
InChIKeyBVUWGEMMIDITIG-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.96
Rot. Bonds4

About 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal

4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal (PubChem CID 157477931) has the molecular formula C17H20OS2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal.

Molecular Properties

Compound Name4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal
PubChem CID157477931
Molecular FormulaC17H20OS2
Molecular Weight304.48 g/mol
Exact Mass304.10
IUPAC Name4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal
SMILESCc1ccc(S)cc1.Cc1ccc(SCCC=O)cc1
InChIInChI=1S/C10H12OS.C7H8S/c1-9-3-5-10(6-4-9)12-8-2-7-11;1-6-2-4-7(8)5-3-6/h3-7H,2,8H2,1H3;2-5,8H,1H3
InChIKeyBVUWGEMMIDITIG-UHFFFAOYSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)sulfanylpropanal
CID 20780827
3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal
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CID 69215525
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene
CID 142802425
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
acetic acid;4-methylbenzenethiol
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ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal?
The IUPAC name of 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal (CID 157477931) is 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal.
What is the SMILES notation for 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal?
The canonical SMILES for 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal is Cc1ccc(S)cc1.Cc1ccc(SCCC=O)cc1.
What is the InChIKey of 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal?
The InChIKey is BVUWGEMMIDITIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS.C7H8S/c1-9-3-5-10(6-4-9)12-8-2-7-11;1-6-2-4-7(8)5-3-6/h3-7H,2,8H2,1H3;2-5,8H,1H3.
What are the key properties of 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal?
4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal has a molecular weight of 304.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal is sourced from PubChem (CID 157477931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).