8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one

C21H21NO4S — CID 118670145

IUPAC8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(S)ccc21
InChIInChI=1S/C21H21NO4S/c1-21(2)16-7-12(26-10-11(24)9-23)3-5-14(16)19(25)18-15-6-4-13(27)8-17(15)22-20(18)21/h3-8,11,22-24,27H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyQTRRDWQYUPPTQI-LLVKDONJSA-N
MW383.47 g/mol
LogP3.06
Rot. Bonds4

About 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one

8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one (PubChem CID 118670145) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one
PubChem CID118670145
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(S)ccc21
InChIInChI=1S/C21H21NO4S/c1-21(2)16-7-12(26-10-11(24)9-23)3-5-14(16)19(25)18-15-6-4-13(27)8-17(15)22-20(18)21/h3-8,11,22-24,27H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyQTRRDWQYUPPTQI-LLVKDONJSA-N
XLogP3.06
TPSA82.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one
CID 66835002
8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
CID 66835077
3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 70195661
3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 66834805
4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 167193761
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 77194267
3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66835040
3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 67150011
[8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate
CID 167193025
3-fluoro-8-methoxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 66834694
8-(2-methoxyethoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834055

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one (CID 118670145) is 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(S)ccc21.
What is the InChIKey of 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one?
The InChIKey is QTRRDWQYUPPTQI-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-21(2)16-7-12(26-10-11(24)9-23)3-5-14(16)19(25)18-15-6-4-13(27)8-17(15)22-20(18)21/h3-8,11,22-24,27H,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one?
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one has a molecular weight of 383.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 118670145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).