S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate

C17H21NO3S — CID 170822928

IUPACS-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C17H21NO3S/c1-10(19)22-9-16(20)17(21)11-6-7-15-13(8-11)12-4-2-3-5-14(12)18-15/h6-8,16-18,20-21H,2-5,9H2,1H3
InChIKeyTWULVRBGKWDHJY-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.72
Rot. Bonds4

About S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate (PubChem CID 170822928) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate
PubChem CID170822928
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameS-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C17H21NO3S/c1-10(19)22-9-16(20)17(21)11-6-7-15-13(8-11)12-4-2-3-5-14(12)18-15/h6-8,16-18,20-21H,2-5,9H2,1H3
InChIKeyTWULVRBGKWDHJY-UHFFFAOYSA-N
XLogP2.72
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 171871224
2-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)propanoic acid
CID 117330639
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
CID 170822672
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119
3-oxobutan-2-yl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 46792554
S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate
CID 170822664
4-amino-4-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)butanoic acid
CID 117399428

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate (CID 170822928) is S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate?
The InChIKey is TWULVRBGKWDHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-10(19)22-9-16(20)17(21)11-6-7-15-13(8-11)12-4-2-3-5-14(12)18-15/h6-8,16-18,20-21H,2-5,9H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate has a molecular weight of 319.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propyl] ethanethioate is sourced from PubChem (CID 170822928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).