(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol

C19H26OS — CID 135012094

IUPAC(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol
SMILESCCCCCCC#C/C=C(\Sc1ccccc1)C(C)(C)O
InChIInChI=1S/C19H26OS/c1-4-5-6-7-8-9-13-16-18(19(2,3)20)21-17-14-11-10-12-15-17/h10-12,14-16,20H,4-8H2,1-3H3/b18-16-
InChIKeyDDTPKWYQTUUXSI-VLGSPTGOSA-N
MW302.48 g/mol
LogP5.41
Rot. Bonds7

About (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol

(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol (PubChem CID 135012094) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol.

Molecular Properties

Compound Name(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol
PubChem CID135012094
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol
SMILESCCCCCCC#C/C=C(\Sc1ccccc1)C(C)(C)O
InChIInChI=1S/C19H26OS/c1-4-5-6-7-8-9-13-16-18(19(2,3)20)21-17-14-11-10-12-15-17/h10-12,14-16,20H,4-8H2,1-3H3/b18-16-
InChIKeyDDTPKWYQTUUXSI-VLGSPTGOSA-N
XLogP5.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
1-phenylundec-2-yne-1,1-diol
CID 166475568
1,1-dichloroundec-2-ynylsulfanylbenzene
CID 10853791
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
dec-3-ynylbenzene
CID 13130420
(Z)-1-phenyltridec-4-en-2,6-diyn-1-ol
CID 51031562
(E)-1-phenyldec-2-en-4-yn-1-one
CID 45112533
N-trityloct-2-yn-1-imine
CID 15486557
N-(2-methyldodec-3-yn-2-yl)benzamide
CID 570272
1-chlorooct-1-enylsulfanylbenzene
CID 73098028

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol?
The IUPAC name of (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol (CID 135012094) is (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol.
What is the SMILES notation for (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol?
The canonical SMILES for (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol is CCCCCCC#C/C=C(\Sc1ccccc1)C(C)(C)O.
What is the InChIKey of (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol?
The InChIKey is DDTPKWYQTUUXSI-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H26OS/c1-4-5-6-7-8-9-13-16-18(19(2,3)20)21-17-14-11-10-12-15-17/h10-12,14-16,20H,4-8H2,1-3H3/b18-16-.
What are the key properties of (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol?
(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol has a molecular weight of 302.48 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol is sourced from PubChem (CID 135012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).