S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate

C35H46O2S — CID 101363329

IUPACS-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
SMILESCCCCCCCCc1ccc(SC(=O)c2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O2S/c1-4-6-8-10-11-13-15-29-16-26-34(27-17-29)38-35(36)32-20-18-30(19-21-32)31-22-24-33(25-23-31)37-28(3)14-12-9-7-5-2/h16-28H,4-15H2,1-3H3/t28-/m0/s1
InChIKeyXEPOFZUJABTGJM-NDEPHWFRSA-N
MW530.82 g/mol
LogP10.93
Rot. Bonds17

About S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate

S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate (PubChem CID 101363329) has the molecular formula C35H46O2S and a molecular weight of 530.82 g/mol. Its IUPAC name is S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate.

Molecular Properties

Compound NameS-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
PubChem CID101363329
Molecular FormulaC35H46O2S
Molecular Weight530.82 g/mol
Exact Mass530.32
IUPAC NameS-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
SMILESCCCCCCCCc1ccc(SC(=O)c2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O2S/c1-4-6-8-10-11-13-15-29-16-26-34(27-17-29)38-35(36)32-20-18-30(19-21-32)31-22-24-33(25-23-31)37-28(3)14-12-9-7-5-2/h16-28H,4-15H2,1-3H3/t28-/m0/s1
InChIKeyXEPOFZUJABTGJM-NDEPHWFRSA-N
XLogP10.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
CID 132938317
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509

Frequently Asked Questions

What is the IUPAC name of S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate?
The IUPAC name of S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate (CID 101363329) is S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate.
What is the SMILES notation for S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate?
The canonical SMILES for S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate is CCCCCCCCc1ccc(SC(=O)c2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate?
The InChIKey is XEPOFZUJABTGJM-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H46O2S/c1-4-6-8-10-11-13-15-29-16-26-34(27-17-29)38-35(36)32-20-18-30(19-21-32)31-22-24-33(25-23-31)37-28(3)14-12-9-7-5-2/h16-28H,4-15H2,1-3H3/t28-/m0/s1.
What are the key properties of S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate?
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate has a molecular weight of 530.82 g/mol, XLogP of 10.93, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate is sourced from PubChem (CID 101363329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).