1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane

C34H61NO3S4Si — CID 21479987

IUPAC1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
SMILESCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSc1nc2ccccc2s1
InChIInChI=1S/C34H61NO3S4Si/c1-5-8-11-14-17-22-27-36-43(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeySKQNWQQSMPUNOP-UHFFFAOYSA-N
MW688.22 g/mol
LogP13.15
Rot. Bonds30

About 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane

1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane (PubChem CID 21479987) has the molecular formula C34H61NO3S4Si and a molecular weight of 688.22 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
PubChem CID21479987
Molecular FormulaC34H61NO3S4Si
Molecular Weight688.22 g/mol
Exact Mass687.33
IUPAC Name1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
SMILESCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSc1nc2ccccc2s1
InChIInChI=1S/C34H61NO3S4Si/c1-5-8-11-14-17-22-27-36-43(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeySKQNWQQSMPUNOP-UHFFFAOYSA-N
XLogP13.15
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.22
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 46370
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CID 75993
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CID 16838
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CID 4519735
CID 4519735
CID 597448
CID 597448
CID 10125295
CID 10125295
CID 257592
CID 257592
CID 52280
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CID 4059537
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CID 148788
CID 148788

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane?
The IUPAC name of 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane (CID 21479987) is 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane?
The canonical SMILES for 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane is CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane?
The InChIKey is SKQNWQQSMPUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61NO3S4Si/c1-5-8-11-14-17-22-27-36-43(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane?
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane has a molecular weight of 688.22 g/mol, XLogP of 13.15, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane is sourced from PubChem (CID 21479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).