CID 135003460

C23H22O2S — CID 135003460

IUPAC—
SMILESCC12CCC(C1(C)C)C1(SC13c1ccccc1Oc1ccccc13)C2=O
InChIInChI=1S/C23H22O2S/c1-20(2)18-12-13-21(20,3)19(24)23(18)22(26-23)14-8-4-6-10-16(14)25-17-11-7-5-9-15(17)22/h4-11,18H,12-13H2,1-3H3
InChIKeyIRHKBIVCEYMMKD-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.55
Rot. Bonds

About CID 135003460

CID 135003460 (PubChem CID 135003460) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol.

Molecular Properties

Compound NameCID 135003460
PubChem CID135003460
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Name—
SMILESCC12CCC(C1(C)C)C1(SC13c1ccccc1Oc1ccccc13)C2=O
InChIInChI=1S/C23H22O2S/c1-20(2)18-12-13-21(20,3)19(24)23(18)22(26-23)14-8-4-6-10-16(14)25-17-11-7-5-9-15(17)22/h4-11,18H,12-13H2,1-3H3
InChIKeyIRHKBIVCEYMMKD-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 135003460 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 101383861
CID 101383861
1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 135004145
(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 101383864
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
N,N,9-trimethylxanthen-9-amine
CID 68833214
(2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride
CID 146157122
5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]
CID 12872914
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781

Frequently Asked Questions

What is the IUPAC name of CID 135003460?
The IUPAC name of CID 135003460 (CID 135003460) is not available.
What is the SMILES notation for CID 135003460?
The canonical SMILES for CID 135003460 is CC12CCC(C1(C)C)C1(SC13c1ccccc1Oc1ccccc13)C2=O.
What is the InChIKey of CID 135003460?
The InChIKey is IRHKBIVCEYMMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-20(2)18-12-13-21(20,3)19(24)23(18)22(26-23)14-8-4-6-10-16(14)25-17-11-7-5-9-15(17)22/h4-11,18H,12-13H2,1-3H3.
What are the key properties of CID 135003460?
CID 135003460 has a molecular weight of 362.49 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135003460 is sourced from PubChem (CID 135003460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).