3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol

C22H24OS3 — CID 154664317

IUPAC3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol
SMILESCOc1ccc(CS)cc1.Sc1cccc(CSCc2ccccc2)c1
InChIInChI=1S/C14H14S2.C8H10OS/c15-14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12;1-9-8-4-2-7(6-10)3-5-8/h1-9,15H,10-11H2;2-5,10H,6H2,1H3
InChIKeyRVOOHMDMZKNQAD-UHFFFAOYSA-N
MW400.63 g/mol
LogP6.53
Rot. Bonds6

About 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol

3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol (PubChem CID 154664317) has the molecular formula C22H24OS3 and a molecular weight of 400.63 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol
PubChem CID154664317
Molecular FormulaC22H24OS3
Molecular Weight400.63 g/mol
Exact Mass400.10
IUPAC Name3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol
SMILESCOc1ccc(CS)cc1.Sc1cccc(CSCc2ccccc2)c1
InChIInChI=1S/C14H14S2.C8H10OS/c15-14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12;1-9-8-4-2-7(6-10)3-5-8/h1-9,15H,10-11H2;2-5,10H,6H2,1H3
InChIKeyRVOOHMDMZKNQAD-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-methoxyphenyl)methanethiol
CID 143963839
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
(3-methoxyphenyl)methanethiol
CID 10749403
[4-(5-methoxy-2-phenylphenyl)phenyl]methanethiol
CID 91537786
1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340755
[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327845
(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829
1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol
CID 158640148
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 55542268

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol?
The IUPAC name of 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol (CID 154664317) is 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol.
What is the SMILES notation for 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol?
The canonical SMILES for 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol is COc1ccc(CS)cc1.Sc1cccc(CSCc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol?
The InChIKey is RVOOHMDMZKNQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S2.C8H10OS/c15-14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12;1-9-8-4-2-7(6-10)3-5-8/h1-9,15H,10-11H2;2-5,10H,6H2,1H3.
What are the key properties of 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol?
3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol has a molecular weight of 400.63 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol is sourced from PubChem (CID 154664317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).