CID 90761450

C27H30BrNO2S — CID 90761450

IUPAC—
SMILESCC(C)CC1C(=O)C2(NC(=S)C1C)c1cc(Br)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C27H30BrNO2S/c1-16(2)14-21-17(3)25(32)29-27(24(21)30)22-15-20(28)8-9-23(22)31-26(27)12-10-18-6-4-5-7-19(18)11-13-26/h4-9,15-17,21H,10-14H2,1-3H3,(H,29,32)
InChIKeyKDRBNWYGCJTUOP-UHFFFAOYSA-N
MW512.51 g/mol
LogP6.15
Rot. Bonds2

About CID 90761450

CID 90761450 (PubChem CID 90761450) has the molecular formula C27H30BrNO2S and a molecular weight of 512.51 g/mol.

Molecular Properties

Compound NameCID 90761450
PubChem CID90761450
Molecular FormulaC27H30BrNO2S
Molecular Weight512.51 g/mol
Exact Mass511.12
IUPAC Name—
SMILESCC(C)CC1C(=O)C2(NC(=S)C1C)c1cc(Br)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C27H30BrNO2S/c1-16(2)14-21-17(3)25(32)29-27(24(21)30)22-15-20(28)8-9-23(22)31-26(27)12-10-18-6-4-5-7-19(18)11-13-26/h4-9,15-17,21H,10-14H2,1-3H3,(H,29,32)
InChIKeyKDRBNWYGCJTUOP-UHFFFAOYSA-N
XLogP6.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 90761450?
The IUPAC name of CID 90761450 (CID 90761450) is not available.
What is the SMILES notation for CID 90761450?
The canonical SMILES for CID 90761450 is CC(C)CC1C(=O)C2(NC(=S)C1C)c1cc(Br)ccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 90761450?
The InChIKey is KDRBNWYGCJTUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO2S/c1-16(2)14-21-17(3)25(32)29-27(24(21)30)22-15-20(28)8-9-23(22)31-26(27)12-10-18-6-4-5-7-19(18)11-13-26/h4-9,15-17,21H,10-14H2,1-3H3,(H,29,32).
What are the key properties of CID 90761450?
CID 90761450 has a molecular weight of 512.51 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90761450 is sourced from PubChem (CID 90761450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).