6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one

C15H13NOS — CID 169487550

IUPAC6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
SMILESO=C1CCCc2c1[nH]c1ccc(C#CCS)cc21
InChIInChI=1S/C15H13NOS/c17-14-5-1-4-11-12-9-10(3-2-8-18)6-7-13(12)16-15(11)14/h6-7,9,16,18H,1,4-5,8H2
InChIKeyRYUBYKIFINCWOE-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.97
Rot. Bonds

About 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one

6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one (PubChem CID 169487550) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one.

Molecular Properties

Compound Name6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
PubChem CID169487550
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
SMILESO=C1CCCc2c1[nH]c1ccc(C#CCS)cc21
InChIInChI=1S/C15H13NOS/c17-14-5-1-4-11-12-9-10(3-2-8-18)6-7-13(12)16-15(11)14/h6-7,9,16,18H,1,4-5,8H2
InChIKeyRYUBYKIFINCWOE-UHFFFAOYSA-N
XLogP2.97
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
CID 171871257
6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 170500123
6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 2829068
ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
CID 171867124
7-fluoro-2,4-dihydro-1H-cyclopenta[b]indol-3-one
CID 51052054
2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 40628715
S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate
CID 169458208
7-pyrrolidin-1-yl-2,3,4,9-tetrahydrocarbazol-1-one
CID 168514873
9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
CID 42605674
cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride
CID 161346683
5-(8-oxo-5,6,7,9-tetrahydrocarbazol-2-yl)furan-2-carbaldehyde
CID 169335064

Frequently Asked Questions

What is the IUPAC name of 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The IUPAC name of 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one (CID 169487550) is 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one.
What is the SMILES notation for 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The canonical SMILES for 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one is O=C1CCCc2c1[nH]c1ccc(C#CCS)cc21.
What is the InChIKey of 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The InChIKey is RYUBYKIFINCWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c17-14-5-1-4-11-12-9-10(3-2-8-18)6-7-13(12)16-15(11)14/h6-7,9,16,18H,1,4-5,8H2.
What are the key properties of 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one?
6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one has a molecular weight of 255.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one is sourced from PubChem (CID 169487550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).