6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C22H24O2S — CID 12911455

IUPAC6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CCSc1ccccc1)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C22H24O2S/c1-6-17(11-10-14-25-18-12-8-7-9-13-18)24-21(23)20-19(15-16(2)3)22(20,4)5/h1,7-9,12-13,15,17,19-20H,14H2,2-5H3
InChIKeyWPZFGGKGSBUNTN-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.57
Rot. Bonds5

About 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 12911455) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID12911455
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CCSc1ccccc1)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C22H24O2S/c1-6-17(11-10-14-25-18-12-8-7-9-13-18)24-21(23)20-19(15-16(2)3)22(20,4)5/h1,7-9,12-13,15,17,19-20H,14H2,2-5H3
InChIKeyWPZFGGKGSBUNTN-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 12911455) is 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CC(C#CCSc1ccccc1)OC(=O)C1C(C=C(C)C)C1(C)C.
What is the InChIKey of 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is WPZFGGKGSBUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S/c1-6-17(11-10-14-25-18-12-8-7-9-13-18)24-21(23)20-19(15-16(2)3)22(20,4)5/h1,7-9,12-13,15,17,19-20H,14H2,2-5H3.
What are the key properties of 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12911455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).