S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate

C31H38OS — CID 88512407

IUPACS-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate
SMILESCCCCCCCc1ccc(-c2ccccc2C(=O)Sc2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C31H38OS/c1-4-6-7-8-9-12-25-15-19-27(20-16-25)29-13-10-11-14-30(29)31(32)33-28-21-17-26(18-22-28)23-24(3)5-2/h10-11,13-22,24H,4-9,12,23H2,1-3H3
InChIKeyIWSPUXZJJCZTKL-UHFFFAOYSA-N
MW458.71 g/mol
LogP9.39
Rot. Bonds12

About S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate

S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate (PubChem CID 88512407) has the molecular formula C31H38OS and a molecular weight of 458.71 g/mol. Its IUPAC name is S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate
PubChem CID88512407
Molecular FormulaC31H38OS
Molecular Weight458.71 g/mol
Exact Mass458.26
IUPAC NameS-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate
SMILESCCCCCCCc1ccc(-c2ccccc2C(=O)Sc2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C31H38OS/c1-4-6-7-8-9-12-25-15-19-27(20-16-25)29-13-10-11-14-30(29)31(32)33-28-21-17-26(18-22-28)23-24(3)5-2/h10-11,13-22,24H,4-9,12,23H2,1-3H3
InChIKeyIWSPUXZJJCZTKL-UHFFFAOYSA-N
XLogP9.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octylphenyl)benzoic acid
CID 23035037
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
CID 56989349
1-iodo-2-(4-octylphenyl)benzene
CID 87323299
5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
CID 18647454
5-hexyl-2-[4-[4-(2-methylbutyl)phenyl]phenyl]pyrimidine
CID 19991105
[2-(4-decylphenyl)phenyl]iodanium tetrafluoroborate
CID 87322663

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate?
The IUPAC name of S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate (CID 88512407) is S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate.
What is the SMILES notation for S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate?
The canonical SMILES for S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate is CCCCCCCc1ccc(-c2ccccc2C(=O)Sc2ccc(CC(C)CC)cc2)cc1.
What is the InChIKey of S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate?
The InChIKey is IWSPUXZJJCZTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38OS/c1-4-6-7-8-9-12-25-15-19-27(20-16-25)29-13-10-11-14-30(29)31(32)33-28-21-17-26(18-22-28)23-24(3)5-2/h10-11,13-22,24H,4-9,12,23H2,1-3H3.
What are the key properties of S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate?
S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate has a molecular weight of 458.71 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate is sourced from PubChem (CID 88512407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).