CID 143022556

C25H36BS3 — CID 143022556

IUPAC—
SMILES[B]=C1C=C2CCC3C(=CCC(C)(C(C)(CC)C(=S)CSC(C)=S)C3C)C2(C)CC1
InChIInChI=1S/C25H36BS3/c1-7-24(5,22(28)15-29-17(3)27)25(6)13-11-21-20(16(25)2)9-8-18-14-19(26)10-12-23(18,21)4/h11,14,16,20H,7-10,12-13,15H2,1-6H3
InChIKeyVVXJKZKHXBSAML-UHFFFAOYSA-N
MW443.58 g/mol
LogP7.30
Rot. Bonds5

About CID 143022556

CID 143022556 (PubChem CID 143022556) has the molecular formula C25H36BS3 and a molecular weight of 443.58 g/mol.

Molecular Properties

Compound NameCID 143022556
PubChem CID143022556
Molecular FormulaC25H36BS3
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name—
SMILES[B]=C1C=C2CCC3C(=CCC(C)(C(C)(CC)C(=S)CSC(C)=S)C3C)C2(C)CC1
InChIInChI=1S/C25H36BS3/c1-7-24(5,22(28)15-29-17(3)27)25(6)13-11-21-20(16(25)2)9-8-18-14-19(26)10-12-23(18,21)4/h11,14,16,20H,7-10,12-13,15H2,1-6H3
InChIKeyVVXJKZKHXBSAML-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143022556?
The IUPAC name of CID 143022556 (CID 143022556) is not available.
What is the SMILES notation for CID 143022556?
The canonical SMILES for CID 143022556 is [B]=C1C=C2CCC3C(=CCC(C)(C(C)(CC)C(=S)CSC(C)=S)C3C)C2(C)CC1.
What is the InChIKey of CID 143022556?
The InChIKey is VVXJKZKHXBSAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BS3/c1-7-24(5,22(28)15-29-17(3)27)25(6)13-11-21-20(16(25)2)9-8-18-14-19(26)10-12-23(18,21)4/h11,14,16,20H,7-10,12-13,15H2,1-6H3.
What are the key properties of CID 143022556?
CID 143022556 has a molecular weight of 443.58 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143022556 is sourced from PubChem (CID 143022556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).