1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene

C26H22S3 — CID 3090418

IUPAC1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
SMILESc1ccc(CSc2ccc(Sc3ccc(SCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H22S3/c1-3-7-21(8-4-1)19-27-23-11-15-25(16-12-23)29-26-17-13-24(14-18-26)28-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyZWVJPKUWWDTYKA-UHFFFAOYSA-N
MW430.66 g/mol
LogP8.42
Rot. Bonds8

About 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene

1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene (PubChem CID 3090418) has the molecular formula C26H22S3 and a molecular weight of 430.66 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
PubChem CID3090418
Molecular FormulaC26H22S3
Molecular Weight430.66 g/mol
Exact Mass430.09
IUPAC Name1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
SMILESc1ccc(CSc2ccc(Sc3ccc(SCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H22S3/c1-3-7-21(8-4-1)19-27-23-11-15-25(16-12-23)29-26-17-13-24(14-18-26)28-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyZWVJPKUWWDTYKA-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
1-benzylsulfanyl-4-(difluoromethyl)benzene
CID 139404408
3-(4-benzylsulfanylphenyl)propan-1-ol
CID 156821984
S-(4-benzylsulfanylphenyl) carbamothioate
CID 145451020
3-(4-benzylsulfanylphenyl)prop-1-en-2-amine
CID 166885881
1-(methylsulfanylmethyl)-4-phenylsulfanylbenzene
CID 143570117
[4-(phenylsulfanylmethyl)phenyl]methanol
CID 59255239
1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
CID 130199319
(4-benzylsulfanylphenyl) acetate
CID 18982368
3-(4-benzylsulfanylphenyl)-N,N-dimethylpropan-1-amine
CID 20573271
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene?
The IUPAC name of 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene (CID 3090418) is 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene?
The canonical SMILES for 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene is c1ccc(CSc2ccc(Sc3ccc(SCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene?
The InChIKey is ZWVJPKUWWDTYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22S3/c1-3-7-21(8-4-1)19-27-23-11-15-25(16-12-23)29-26-17-13-24(14-18-26)28-20-22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene?
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene has a molecular weight of 430.66 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene is sourced from PubChem (CID 3090418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).