CID 21160539

C21H31S2Si — CID 21160539

IUPAC—
SMILESCC(C)=CC/C=C(\C)CC1(c2ccccc2)SCCC([Si](C)C)S1
InChIInChI=1S/C21H31S2Si/c1-17(2)10-9-11-18(3)16-21(19-12-7-6-8-13-19)22-15-14-20(23-21)24(4)5/h6-8,10-13,20H,9,14-16H2,1-5H3/b18-11+
InChIKeyVBCKBFRNXNJZRZ-WOJGMQOQSA-N
MW375.70 g/mol
LogP7.06
Rot. Bonds6

About CID 21160539

CID 21160539 (PubChem CID 21160539) has the molecular formula C21H31S2Si and a molecular weight of 375.70 g/mol.

Molecular Properties

Compound NameCID 21160539
PubChem CID21160539
Molecular FormulaC21H31S2Si
Molecular Weight375.70 g/mol
Exact Mass375.16
IUPAC Name—
SMILESCC(C)=CC/C=C(\C)CC1(c2ccccc2)SCCC([Si](C)C)S1
InChIInChI=1S/C21H31S2Si/c1-17(2)10-9-11-18(3)16-21(19-12-7-6-8-13-19)22-15-14-20(23-21)24(4)5/h6-8,10-13,20H,9,14-16H2,1-5H3/b18-11+
InChIKeyVBCKBFRNXNJZRZ-WOJGMQOQSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.70
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid
CID 54309792
(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine
CID 66559654
2-ethyl-4-methyl-2-phenyl-1,3-dithiolane
CID 121011199
2-(5-bromopentyl)-2-phenyl-1,3-dithiane
CID 10315549
3-methylsulfanyl-2-phenyl-2-(trifluoromethyl)thiolane
CID 13332359
3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
CID 107901961
2-methyl-2-phenylthian-4-amine
CID 167722748
3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane
CID 13207735
6-methyl-2-phenylhepta-2,5-dienoic acid
CID 67553711
(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene
CID 102012333
1-[(1R,2R)-2-methyl-1-phenylcyclopentyl]propan-2-one
CID 102001586
1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea
CID 19781976

Frequently Asked Questions

What is the IUPAC name of CID 21160539?
The IUPAC name of CID 21160539 (CID 21160539) is not available.
What is the SMILES notation for CID 21160539?
The canonical SMILES for CID 21160539 is CC(C)=CC/C=C(\C)CC1(c2ccccc2)SCCC([Si](C)C)S1.
What is the InChIKey of CID 21160539?
The InChIKey is VBCKBFRNXNJZRZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H31S2Si/c1-17(2)10-9-11-18(3)16-21(19-12-7-6-8-13-19)22-15-14-20(23-21)24(4)5/h6-8,10-13,20H,9,14-16H2,1-5H3/b18-11+.
What are the key properties of CID 21160539?
CID 21160539 has a molecular weight of 375.70 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21160539 is sourced from PubChem (CID 21160539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).