S-phenyl 4-propylbenzenecarbothioate

C16H16OS — CID 139896746

IUPACS-phenyl 4-propylbenzenecarbothioate
SMILESCCCc1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-2-6-13-9-11-14(12-10-13)16(17)18-15-7-4-3-5-8-15/h3-5,7-12H,2,6H2,1H3
InChIKeyWWZBOCFQGTWMLV-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.57
Rot. Bonds4

About S-phenyl 4-propylbenzenecarbothioate

S-phenyl 4-propylbenzenecarbothioate (PubChem CID 139896746) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is S-phenyl 4-propylbenzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 4-propylbenzenecarbothioate
PubChem CID139896746
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC NameS-phenyl 4-propylbenzenecarbothioate
SMILESCCCc1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-2-6-13-9-11-14(12-10-13)16(17)18-15-7-4-3-5-8-15/h3-5,7-12H,2,6H2,1H3
InChIKeyWWZBOCFQGTWMLV-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
CID 143295331
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
ethane;4-propylbenzoic acid
CID 91047964
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630
acetamide;propylbenzene
CID 142238516
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
2-amino-2-phenyl-1-(4-propylphenyl)propan-1-one
CID 116563828
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-propylbenzenecarbothioate?
The IUPAC name of S-phenyl 4-propylbenzenecarbothioate (CID 139896746) is S-phenyl 4-propylbenzenecarbothioate.
What is the SMILES notation for S-phenyl 4-propylbenzenecarbothioate?
The canonical SMILES for S-phenyl 4-propylbenzenecarbothioate is CCCc1ccc(C(=O)Sc2ccccc2)cc1.
What is the InChIKey of S-phenyl 4-propylbenzenecarbothioate?
The InChIKey is WWZBOCFQGTWMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-2-6-13-9-11-14(12-10-13)16(17)18-15-7-4-3-5-8-15/h3-5,7-12H,2,6H2,1H3.
What are the key properties of S-phenyl 4-propylbenzenecarbothioate?
S-phenyl 4-propylbenzenecarbothioate has a molecular weight of 256.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-propylbenzenecarbothioate is sourced from PubChem (CID 139896746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).