27-[chloro(dimethyl)silyl]heptacosane-1-thiol

C29H61ClSSi — CID 87683227

IUPAC27-[chloro(dimethyl)silyl]heptacosane-1-thiol
SMILESC[Si](C)(Cl)CCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C29H61ClSSi/c1-32(2,30)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-31/h31H,3-29H2,1-2H3
InChIKeyDHXKUADPSDPCAH-UHFFFAOYSA-N
MW505.41 g/mol
LogP12.11
Rot. Bonds27

About 27-[chloro(dimethyl)silyl]heptacosane-1-thiol

27-[chloro(dimethyl)silyl]heptacosane-1-thiol (PubChem CID 87683227) has the molecular formula C29H61ClSSi and a molecular weight of 505.41 g/mol. Its IUPAC name is 27-[chloro(dimethyl)silyl]heptacosane-1-thiol.

Molecular Properties

Compound Name27-[chloro(dimethyl)silyl]heptacosane-1-thiol
PubChem CID87683227
Molecular FormulaC29H61ClSSi
Molecular Weight505.41 g/mol
Exact Mass504.40
IUPAC Name27-[chloro(dimethyl)silyl]heptacosane-1-thiol
SMILESC[Si](C)(Cl)CCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C29H61ClSSi/c1-32(2,30)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-31/h31H,3-29H2,1-2H3
InChIKeyDHXKUADPSDPCAH-UHFFFAOYSA-N
XLogP12.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 512.11
H-Bond Donors ≤ 51
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': 'silicon_halogen', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

33-[chloro(dimethyl)silyl]tritriacontane-1-thiol
CID 87683373
38-[dichloro(methyl)silyl]octatriacontane-1-thiol
CID 87684171
9-[dichloro(methyl)silyl]nonane-1-thiol
CID 87681480
5-trichlorosilylpentane-1-thiol
CID 140708886
8-trichlorosilyloctane-1-thiol
CID 87461786
chloro-dimethyl-nonadecylsilane
CID 87338427
chloro-(24-chlorotetracosyl)-dimethylsilane
CID 87683150
36-[chloro(dimethyl)silyl]hexatriacontan-1-ol
CID 87684229
20-bromoicosyl-chloro-dimethylsilane
CID 87683108
22-[chloro(dimethyl)silyl]docosan-1-ol
CID 87686032
18-bromooctadecyl-chloro-dimethylsilane
CID 87683175
29-[chloro(dimethyl)silyl]nonacosan-1-ol
CID 87682143

Frequently Asked Questions

What is the IUPAC name of 27-[chloro(dimethyl)silyl]heptacosane-1-thiol?
The IUPAC name of 27-[chloro(dimethyl)silyl]heptacosane-1-thiol (CID 87683227) is 27-[chloro(dimethyl)silyl]heptacosane-1-thiol.
What is the SMILES notation for 27-[chloro(dimethyl)silyl]heptacosane-1-thiol?
The canonical SMILES for 27-[chloro(dimethyl)silyl]heptacosane-1-thiol is C[Si](C)(Cl)CCCCCCCCCCCCCCCCCCCCCCCCCCCS.
What is the InChIKey of 27-[chloro(dimethyl)silyl]heptacosane-1-thiol?
The InChIKey is DHXKUADPSDPCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61ClSSi/c1-32(2,30)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-31/h31H,3-29H2,1-2H3.
What are the key properties of 27-[chloro(dimethyl)silyl]heptacosane-1-thiol?
27-[chloro(dimethyl)silyl]heptacosane-1-thiol has a molecular weight of 505.41 g/mol, XLogP of 12.11, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[chloro(dimethyl)silyl]heptacosane-1-thiol is sourced from PubChem (CID 87683227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).