[(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane

C29H48SSi — CID 139252406

IUPAC[(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane
SMILESCCCCC/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(\CCCCC)Sc1ccccc1
InChIInChI=1S/C29H48SSi/c1-9-11-14-18-27(22-23-31(24(3)4,25(5)6)26(7)8)29(21-15-12-10-2)30-28-19-16-13-17-20-28/h13,16-17,19-20,24-26H,9-12,14-15,18,21H2,1-8H3/b29-27-
InChIKeyMQEUUCQHHSTXCH-OHYPFYFLSA-N
MW456.86 g/mol
LogP10.41
Rot. Bonds13

About [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane

[(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane (PubChem CID 139252406) has the molecular formula C29H48SSi and a molecular weight of 456.86 g/mol. Its IUPAC name is [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane
PubChem CID139252406
Molecular FormulaC29H48SSi
Molecular Weight456.86 g/mol
Exact Mass456.32
IUPAC Name[(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane
SMILESCCCCC/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(\CCCCC)Sc1ccccc1
InChIInChI=1S/C29H48SSi/c1-9-11-14-18-27(22-23-31(24(3)4,25(5)6)26(7)8)29(21-15-12-10-2)30-28-19-16-13-17-20-28/h13,16-17,19-20,24-26H,9-12,14-15,18,21H2,1-8H3/b29-27-
InChIKeyMQEUUCQHHSTXCH-OHYPFYFLSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-phenylsulfanyloct-4-en-4-ylsulfanylbenzene
CID 71368870
3-methylideneoct-1-ynyl-tri(propan-2-yl)silane
CID 102322019
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
[(Z)-nonadec-9-en-9-yl]sulfanylbenzene
CID 100973714
[(E)-tridec-6-en-6-yl]sulfanylbenzene
CID 102371655
trimethyl-[2-(3-phenylsulfanylbut-2-enyl)oct-1-enyl]silane
CID 71415265
[(Z)-1-methylsulfanylhept-1-en-2-yl]benzene
CID 11672996
(E)-3-phenylsulfanyldec-2-enal
CID 15529409
[(Z)-3-fluoro-4-phenylpent-3-en-1-ynyl]-tri(propan-2-yl)silane
CID 10757817
tri(propan-2-yl)-[2-[4-[(E)-3-propyl-4-[2-[6-[(E)-3-propyl-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]hept-3-en-1-ynyl]pyridazin-3-yl]ethynyl]hept-3-en-1-ynyl]phenyl]ethynyl]silane
CID 58937474
[(E)-non-4-en-4-yl]sulfanylbenzene
CID 177448686
1-phenylsulfanylhexadecan-2-one
CID 67669348

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane?
The IUPAC name of [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane (CID 139252406) is [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane.
What is the SMILES notation for [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane?
The canonical SMILES for [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane is CCCCC/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(\CCCCC)Sc1ccccc1.
What is the InChIKey of [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane?
The InChIKey is MQEUUCQHHSTXCH-OHYPFYFLSA-N. The full InChI is InChI=1S/C29H48SSi/c1-9-11-14-18-27(22-23-31(24(3)4,25(5)6)26(7)8)29(21-15-12-10-2)30-28-19-16-13-17-20-28/h13,16-17,19-20,24-26H,9-12,14-15,18,21H2,1-8H3/b29-27-.
What are the key properties of [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane?
[(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane has a molecular weight of 456.86 g/mol, XLogP of 10.41, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-pentyl-4-phenylsulfanylnon-3-en-1-ynyl]-tri(propan-2-yl)silane is sourced from PubChem (CID 139252406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).