1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane

C23H44OSSi — CID 170689215

IUPAC1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane
SMILESCC(C)OCCCSCCCCCCCCCCCC#C[Si]1(C)CCC1
InChIInChI=1S/C23H44OSSi/c1-23(2)24-17-15-19-25-18-13-11-9-7-5-4-6-8-10-12-14-20-26(3)21-16-22-26/h23H,4-13,15-19,21-22H2,1-3H3
InChIKeyCLPHMQVSLLSPBC-UHFFFAOYSA-N
MW396.76 g/mol
LogP7.46
Rot. Bonds16

About 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane

1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane (PubChem CID 170689215) has the molecular formula C23H44OSSi and a molecular weight of 396.76 g/mol. Its IUPAC name is 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane.

Molecular Properties

Compound Name1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane
PubChem CID170689215
Molecular FormulaC23H44OSSi
Molecular Weight396.76 g/mol
Exact Mass396.29
IUPAC Name1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane
SMILESCC(C)OCCCSCCCCCCCCCCCC#C[Si]1(C)CCC1
InChIInChI=1S/C23H44OSSi/c1-23(2)24-17-15-19-25-18-13-11-9-7-5-4-6-8-10-12-14-20-26(3)21-16-22-26/h23H,4-13,15-19,21-22H2,1-3H3
InChIKeyCLPHMQVSLLSPBC-UHFFFAOYSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.76
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methyl-1-[13-(3-propan-2-yloxypropoxy)tridec-1-ynyl]siletane
CID 170688985
14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane
CID 170689213
dimethyl-(2-methylpropyl)-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]silane
CID 170688984
1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene
CID 170689118
trimethyl-[4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]phenyl]silane
CID 170689051
12-(3-propan-2-yloxypropylsulfanyl)dodecylcyclohexane
CID 170688887
1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane
CID 170689103
1-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]-4-(trifluoromethyl)benzene
CID 170689262
3-propan-2-yloxypropyl thiohypofluorite
CID 146245926
1,6-di(propan-2-yloxy)hexane
CID 10899702
N-[2-(3-methoxypropylsulfanyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 63857445
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane?
The IUPAC name of 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane (CID 170689215) is 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane.
What is the SMILES notation for 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane?
The canonical SMILES for 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane is CC(C)OCCCSCCCCCCCCCCCC#C[Si]1(C)CCC1.
What is the InChIKey of 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane?
The InChIKey is CLPHMQVSLLSPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44OSSi/c1-23(2)24-17-15-19-25-18-13-11-9-7-5-4-6-8-10-12-14-20-26(3)21-16-22-26/h23H,4-13,15-19,21-22H2,1-3H3.
What are the key properties of 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane?
1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane has a molecular weight of 396.76 g/mol, XLogP of 7.46, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane is sourced from PubChem (CID 170689215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).