S-(4-butylphenyl) 4-heptoxybenzenecarbothioate

C24H32O2S — CID 71394996

IUPACS-(4-butylphenyl) 4-heptoxybenzenecarbothioate
SMILESCCCCCCCOc1ccc(C(=O)Sc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C24H32O2S/c1-3-5-7-8-9-19-26-22-15-13-21(14-16-22)24(25)27-23-17-11-20(12-18-23)10-6-4-2/h11-18H,3-10,19H2,1-2H3
InChIKeyYZCHVMVAOJJQCJ-UHFFFAOYSA-N
MW384.59 g/mol
LogP7.31
Rot. Bonds12

About S-(4-butylphenyl) 4-heptoxybenzenecarbothioate

S-(4-butylphenyl) 4-heptoxybenzenecarbothioate (PubChem CID 71394996) has the molecular formula C24H32O2S and a molecular weight of 384.59 g/mol. Its IUPAC name is S-(4-butylphenyl) 4-heptoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-butylphenyl) 4-heptoxybenzenecarbothioate
PubChem CID71394996
Molecular FormulaC24H32O2S
Molecular Weight384.59 g/mol
Exact Mass384.21
IUPAC NameS-(4-butylphenyl) 4-heptoxybenzenecarbothioate
SMILESCCCCCCCOc1ccc(C(=O)Sc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C24H32O2S/c1-3-5-7-8-9-19-26-22-15-13-21(14-16-22)24(25)27-23-17-11-20(12-18-23)10-6-4-2/h11-18H,3-10,19H2,1-2H3
InChIKeyYZCHVMVAOJJQCJ-UHFFFAOYSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 57.31
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

S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
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
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of S-(4-butylphenyl) 4-heptoxybenzenecarbothioate?
The IUPAC name of S-(4-butylphenyl) 4-heptoxybenzenecarbothioate (CID 71394996) is S-(4-butylphenyl) 4-heptoxybenzenecarbothioate.
What is the SMILES notation for S-(4-butylphenyl) 4-heptoxybenzenecarbothioate?
The canonical SMILES for S-(4-butylphenyl) 4-heptoxybenzenecarbothioate is CCCCCCCOc1ccc(C(=O)Sc2ccc(CCCC)cc2)cc1.
What is the InChIKey of S-(4-butylphenyl) 4-heptoxybenzenecarbothioate?
The InChIKey is YZCHVMVAOJJQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2S/c1-3-5-7-8-9-19-26-22-15-13-21(14-16-22)24(25)27-23-17-11-20(12-18-23)10-6-4-2/h11-18H,3-10,19H2,1-2H3.
What are the key properties of S-(4-butylphenyl) 4-heptoxybenzenecarbothioate?
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate has a molecular weight of 384.59 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-butylphenyl) 4-heptoxybenzenecarbothioate is sourced from PubChem (CID 71394996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).