1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene

C22H22S3 — CID 15747198

IUPAC1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(C(c2ccc(SC)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H22S3/c1-23-19-10-4-16(5-11-19)22(17-6-12-20(24-2)13-7-17)18-8-14-21(25-3)15-9-18/h4-15,22H,1-3H3
InChIKeyKKBYLKCVIGUFAM-UHFFFAOYSA-N
MW382.62 g/mol
LogP7.03
Rot. Bonds6

About 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene

1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene (PubChem CID 15747198) has the molecular formula C22H22S3 and a molecular weight of 382.62 g/mol. Its IUPAC name is 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
PubChem CID15747198
Molecular FormulaC22H22S3
Molecular Weight382.62 g/mol
Exact Mass382.09
IUPAC Name1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(C(c2ccc(SC)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H22S3/c1-23-19-10-4-16(5-11-19)22(17-6-12-20(24-2)13-7-17)18-8-14-21(25-3)15-9-18/h4-15,22H,1-3H3
InChIKeyKKBYLKCVIGUFAM-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
2-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 54176621
hydrazinyl-(4-methylsulfanylphenyl)methanamine
CID 116947480
2-amino-2-(4-methylsulfanylphenyl)acetaldehyde
CID 116939067
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium
CID 25272386
(4-bromophenyl)-(4-methylsulfanylphenyl)methanamine
CID 79214742
(R)-(4-bromophenyl)-(4-methylsulfanylphenyl)methanol
CID 97056034
trimethyl-[(4-methylsulfanylphenyl)-phenylmethyl]silane
CID 168720141
(1S,2S)-1-amino-1-(4-methylsulfanylphenyl)propan-2-ol
CID 55270641

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene (CID 15747198) is 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene is CSc1ccc(C(c2ccc(SC)cc2)c2ccc(SC)cc2)cc1.
What is the InChIKey of 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene?
The InChIKey is KKBYLKCVIGUFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22S3/c1-23-19-10-4-16(5-11-19)22(17-6-12-20(24-2)13-7-17)18-8-14-21(25-3)15-9-18/h4-15,22H,1-3H3.
What are the key properties of 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene?
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene has a molecular weight of 382.62 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 15747198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).