2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone

C16H21N5OS — CID 2995946

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
SMILESCn1nnnc1SCC(=O)n1c2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C16H21N5OS/c1-20-16(17-18-19-20)23-10-15(22)21-13-8-4-2-6-11(13)12-7-3-5-9-14(12)21/h2-10H2,1H3
InChIKeyRWUVZNNMHKKHMM-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.20
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone

2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone (PubChem CID 2995946) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
PubChem CID2995946
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
SMILESCn1nnnc1SCC(=O)n1c2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C16H21N5OS/c1-20-16(17-18-19-20)23-10-15(22)21-13-8-4-2-6-11(13)12-7-3-5-9-14(12)21/h2-10H2,1H3
InChIKeyRWUVZNNMHKKHMM-UHFFFAOYSA-N
XLogP2.20
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115648631
1-cyclohexyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115576378
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231101
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231098
[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970583
2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone
CID 90565534
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4031068
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
1-methyl-5-[(1-methyltetrazol-5-yl)sulfanylmethylsulfanyl]tetrazole
CID 1281683
2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2391241
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568716

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone (CID 2995946) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone is Cn1nnnc1SCC(=O)n1c2c(c3c1CCCC3)CCCC2.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
The InChIKey is RWUVZNNMHKKHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-20-16(17-18-19-20)23-10-15(22)21-13-8-4-2-6-11(13)12-7-3-5-9-14(12)21/h2-10H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone has a molecular weight of 331.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 2995946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).