S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate

C24H32O3S — CID 101070502

IUPACS-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
SMILESCCCCCCCOc1ccc(C(=O)Sc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H32O3S/c1-3-5-7-8-9-19-27-21-12-10-20(11-13-21)24(25)28-23-16-14-22(15-17-23)26-18-6-4-2/h10-17H,3-9,18-19H2,1-2H3
InChIKeyUQXSWFAATQMPDT-UHFFFAOYSA-N
MW400.58 g/mol
LogP7.15
Rot. Bonds13

About S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate

S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate (PubChem CID 101070502) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
PubChem CID101070502
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC NameS-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
SMILESCCCCCCCOc1ccc(C(=O)Sc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H32O3S/c1-3-5-7-8-9-19-27-21-12-10-20(11-13-21)24(25)28-23-16-14-22(15-17-23)26-18-6-4-2/h10-17H,3-9,18-19H2,1-2H3
InChIKeyUQXSWFAATQMPDT-UHFFFAOYSA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate
CID 88645801
S-(4-octoxyphenyl) 4-(2-fluorodecoxy)benzenecarbothioate
CID 14297710
bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
CID 101002932
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
S-[4-(4-nonoxyphenyl)phenyl] octanethioate
CID 88624934
4-octoxybenzenecarbothioic S-acid
CID 54199647
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930

Frequently Asked Questions

What is the IUPAC name of S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate?
The IUPAC name of S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate (CID 101070502) is S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate.
What is the SMILES notation for S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate?
The canonical SMILES for S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate is CCCCCCCOc1ccc(C(=O)Sc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate?
The InChIKey is UQXSWFAATQMPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3S/c1-3-5-7-8-9-19-27-21-12-10-20(11-13-21)24(25)28-23-16-14-22(15-17-23)26-18-6-4-2/h10-17H,3-9,18-19H2,1-2H3.
What are the key properties of S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate?
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate has a molecular weight of 400.58 g/mol, XLogP of 7.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate is sourced from PubChem (CID 101070502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).