S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate

C37H42OP2S — CID 102075255

IUPACS-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate
SMILESCC(=O)SCCCCCCCCC/C(=C/P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H42OP2S/c1-32(38)41-30-20-6-4-2-3-5-11-29-37(40(35-25-16-9-17-26-35)36-27-18-10-19-28-36)31-39(33-21-12-7-13-22-33)34-23-14-8-15-24-34/h7-10,12-19,21-28,31H,2-6,11,20,29-30H2,1H3/b37-31-
InChIKeyCBTSUWDQPWRKAD-OXKNFPIISA-N
MW596.76 g/mol
LogP9.49
Rot. Bonds16

About S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate

S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate (PubChem CID 102075255) has the molecular formula C37H42OP2S and a molecular weight of 596.76 g/mol. Its IUPAC name is S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate
PubChem CID102075255
Molecular FormulaC37H42OP2S
Molecular Weight596.76 g/mol
Exact Mass596.24
IUPAC NameS-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate
SMILESCC(=O)SCCCCCCCCC/C(=C/P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H42OP2S/c1-32(38)41-30-20-6-4-2-3-5-11-29-37(40(35-25-16-9-17-26-35)36-27-18-10-19-28-36)31-39(33-21-12-7-13-22-33)34-23-14-8-15-24-34/h7-10,12-19,21-28,31H,2-6,11,20,29-30H2,1H3/b37-31-
InChIKeyCBTSUWDQPWRKAD-OXKNFPIISA-N
XLogP9.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate with MolForge

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Related Compounds

[(Z)-1-diphenylphosphanyl-5-methylhex-1-en-2-yl]-diphenylphosphane
CID 11605137
(2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate
CID 118325424
1,7-bis(diphenylphosphanyl)heptane-1,7-dione
CID 13144223
S-(3-phenylpropyl) ethanethioate
CID 11008825
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
dec-5-en-5-yl(diphenyl)phosphane;titanium(4+);tetrachloride
CID 159184721
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
S-(5-oxohept-6-enyl) ethanethioate
CID 139751819
S-heptadecyl ethanethioate
CID 540884
S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate
CID 86726299
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
CID 167600523

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate?
The IUPAC name of S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate (CID 102075255) is S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate.
What is the SMILES notation for S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate?
The canonical SMILES for S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate is CC(=O)SCCCCCCCCC/C(=C/P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate?
The InChIKey is CBTSUWDQPWRKAD-OXKNFPIISA-N. The full InChI is InChI=1S/C37H42OP2S/c1-32(38)41-30-20-6-4-2-3-5-11-29-37(40(35-25-16-9-17-26-35)36-27-18-10-19-28-36)31-39(33-21-12-7-13-22-33)34-23-14-8-15-24-34/h7-10,12-19,21-28,31H,2-6,11,20,29-30H2,1H3/b37-31-.
What are the key properties of S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate?
S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate has a molecular weight of 596.76 g/mol, XLogP of 9.49, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate is sourced from PubChem (CID 102075255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).