6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride

C10H19ClN2S — CID 70161046

IUPAC6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCC(C)=CCC1CSCCN=C1N.Cl
InChIInChI=1S/C10H18N2S.ClH/c1-8(2)3-4-9-7-13-6-5-12-10(9)11;/h3,9H,4-7H2,1-2H3,(H2,11,12);1H
InChIKeyCGOQMFVMLQJSEQ-UHFFFAOYSA-N
MW234.80 g/mol
LogP2.48
Rot. Bonds2

About 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride

6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (PubChem CID 70161046) has the molecular formula C10H19ClN2S and a molecular weight of 234.80 g/mol. Its IUPAC name is 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
PubChem CID70161046
Molecular FormulaC10H19ClN2S
Molecular Weight234.80 g/mol
Exact Mass234.10
IUPAC Name6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCC(C)=CCC1CSCCN=C1N.Cl
InChIInChI=1S/C10H18N2S.ClH/c1-8(2)3-4-9-7-13-6-5-12-10(9)11;/h3,9H,4-7H2,1-2H3,(H2,11,12);1H
InChIKeyCGOQMFVMLQJSEQ-UHFFFAOYSA-N
XLogP2.48
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The IUPAC name of 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (CID 70161046) is 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.
What is the SMILES notation for 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The canonical SMILES for 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is CC(C)=CCC1CSCCN=C1N.Cl.
What is the InChIKey of 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The InChIKey is CGOQMFVMLQJSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S.ClH/c1-8(2)3-4-9-7-13-6-5-12-10(9)11;/h3,9H,4-7H2,1-2H3,(H2,11,12);1H.
What are the key properties of 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride has a molecular weight of 234.80 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is sourced from PubChem (CID 70161046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).