2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine

C9H17NS — CID 77476557

IUPAC2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine
SMILESCC1SCC=CCN(C)C1C
InChIInChI=1S/C9H17NS/c1-8-9(2)11-7-5-4-6-10(8)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXZLGAZBZNXFEQQ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.00
Rot. Bonds

About 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine

2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine (PubChem CID 77476557) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine.

Molecular Properties

Compound Name2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine
PubChem CID77476557
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine
SMILESCC1SCC=CCN(C)C1C
InChIInChI=1S/C9H17NS/c1-8-9(2)11-7-5-4-6-10(8)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXZLGAZBZNXFEQQ-UHFFFAOYSA-N
XLogP2.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Diisopropylamino)ethyl ethenyl sulfide
CID 91746851
N-prop-2-enyl-N-(2-propylsulfanylethyl)prop-2-en-1-amine
CID 54074839
2,3,4-trimethyl-3,5-dihydro-2H-1,4-thiazepine
CID 68315569
(7Z)-2,3,4-trimethyl-2,3,5,6-tetrahydro-1,4-thiazocine
CID 68315571
(6Z)-2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine
CID 68315604
2,3,4-Trimethyl-2,3,5,6-tetrahydro-1,4-thiazocine
CID 77476549
N-ethyl-N-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88870045
5-methylsulfanyl-N,N-dipropylpent-1-en-3-amine
CID 88885670
4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine
CID 126500500
(3S)-N-methyl-N-prop-2-enylthiolan-3-amine
CID 146578698
(7Z)-5-propan-2-yl-3,4,6,9-tetrahydro-2H-1,5-thiazonine
CID 166995405
3-methylsulfanyl-N,N-bis(prop-2-enyl)propan-1-amine
CID 169817188

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine?
The IUPAC name of 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine (CID 77476557) is 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine.
What is the SMILES notation for 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine?
The canonical SMILES for 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine is CC1SCC=CCN(C)C1C.
What is the InChIKey of 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine?
The InChIKey is XZLGAZBZNXFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8-9(2)11-7-5-4-6-10(8)3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine?
2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine has a molecular weight of 171.31 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-2,3,5,8-tetrahydro-1,4-thiazocine is sourced from PubChem (CID 77476557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).