2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol

C35H32S3 — CID 155358414

IUPAC2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol
SMILESCc1ccccc1C(C)(c1ccc(C(C)(c2ccccc2S)c2ccccc2S)cc1)c1ccccc1S
InChIInChI=1S/C35H32S3/c1-24-12-4-5-13-27(24)34(2,28-14-6-9-17-31(28)36)25-20-22-26(23-21-25)35(3,29-15-7-10-18-32(29)37)30-16-8-11-19-33(30)38/h4-23,36-38H,1-3H3
InChIKeyMMMHCKSENOLCNO-UHFFFAOYSA-N
MW548.84 g/mol
LogP9.57
Rot. Bonds6

About 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol

2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol (PubChem CID 155358414) has the molecular formula C35H32S3 and a molecular weight of 548.84 g/mol. Its IUPAC name is 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol.

Molecular Properties

Compound Name2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol
PubChem CID155358414
Molecular FormulaC35H32S3
Molecular Weight548.84 g/mol
Exact Mass548.17
IUPAC Name2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol
SMILESCc1ccccc1C(C)(c1ccc(C(C)(c2ccccc2S)c2ccccc2S)cc1)c1ccccc1S
InChIInChI=1S/C35H32S3/c1-24-12-4-5-13-27(24)34(2,28-14-6-9-17-31(28)36)25-20-22-26(23-21-25)35(3,29-15-7-10-18-32(29)37)30-16-8-11-19-33(30)38/h4-23,36-38H,1-3H3
InChIKeyMMMHCKSENOLCNO-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173024933
bis(4-methylphenyl)-(2-sulfanylphenyl)methanol
CID 139640876
bis(2,3-dimethylphenyl)-(2-sulfanylphenyl)methanol
CID 11631636
4-[1-(4-hydroxy-3,5-dimethylphenyl)-1-(2-methylphenyl)ethyl]-2,6-dimethylphenol
CID 21020630
2-methylbenzenethiol;pentahydrofluoride
CID 173133348
1-(2,3-dimethylbutan-2-yl)-2-methylbenzene
CID 14195588
2-(1-amino-2-methylpropan-2-yl)benzenethiol
CID 70419532
4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol
CID 159021494
2-methylbenzenethiol;N-methylmethanamine
CID 126753655
1-[1-[1,1-bis(2-methylphenyl)ethoxy]-1-(2-methylphenyl)ethyl]-2-methylbenzene
CID 67863752
2-(2-phosphanylbutan-2-yl)benzenethiol
CID 130305375
[(2-methylphenyl)-diphenylmethyl]phosphane
CID 90111831

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol?
The IUPAC name of 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol (CID 155358414) is 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol.
What is the SMILES notation for 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol?
The canonical SMILES for 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol is Cc1ccccc1C(C)(c1ccc(C(C)(c2ccccc2S)c2ccccc2S)cc1)c1ccccc1S.
What is the InChIKey of 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol?
The InChIKey is MMMHCKSENOLCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32S3/c1-24-12-4-5-13-27(24)34(2,28-14-6-9-17-31(28)36)25-20-22-26(23-21-25)35(3,29-15-7-10-18-32(29)37)30-16-8-11-19-33(30)38/h4-23,36-38H,1-3H3.
What are the key properties of 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol?
2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol has a molecular weight of 548.84 g/mol, XLogP of 9.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1,1-bis(2-sulfanylphenyl)ethyl]phenyl]-1-(2-methylphenyl)ethyl]benzenethiol is sourced from PubChem (CID 155358414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).