prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate

C16H15NO3S2 — CID 132514123

IUPACprop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate
SMILESC#CCOC(=O)CCC(C)(C#N)SC(=O)Sc1ccccc1
InChIInChI=1S/C16H15NO3S2/c1-3-11-20-14(18)9-10-16(2,12-17)22-15(19)21-13-7-5-4-6-8-13/h1,4-8H,9-11H2,2H3
InChIKeyMUHQHXOZSMQFAS-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.87
Rot. Bonds6

About prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate

prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate (PubChem CID 132514123) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate
PubChem CID132514123
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Nameprop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate
SMILESC#CCOC(=O)CCC(C)(C#N)SC(=O)Sc1ccccc1
InChIInChI=1S/C16H15NO3S2/c1-3-11-20-14(18)9-10-16(2,12-17)22-15(19)21-13-7-5-4-6-8-13/h1,4-8H,9-11H2,2H3
InChIKeyMUHQHXOZSMQFAS-UHFFFAOYSA-N
XLogP3.87
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
CID 88616799
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
4-cyano-4-(phenyltetrasulfanyl)pentanoic acid
CID 172716820
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
prop-2-ynyl 4-cyanobutanoate
CID 88550712
pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 132519979
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
prop-2-ynyl 2-[(2-phenylacetyl)amino]acetate
CID 47105963
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
prop-2-ynyl 2-(4-tert-butylphenyl)acetate
CID 71327616

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate?
The IUPAC name of prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate (CID 132514123) is prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate.
What is the SMILES notation for prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate?
The canonical SMILES for prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate is C#CCOC(=O)CCC(C)(C#N)SC(=O)Sc1ccccc1.
What is the InChIKey of prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate?
The InChIKey is MUHQHXOZSMQFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-3-11-20-14(18)9-10-16(2,12-17)22-15(19)21-13-7-5-4-6-8-13/h1,4-8H,9-11H2,2H3.
What are the key properties of prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate?
prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate has a molecular weight of 333.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate is sourced from PubChem (CID 132514123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).