(8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine

C11H21NS — CID 170149972

IUPAC(8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine
SMILESCC(C)C1CCSC/C=C\CNC1
InChIInChI=1S/C11H21NS/c1-10(2)11-5-8-13-7-4-3-6-12-9-11/h3-4,10-12H,5-9H2,1-2H3/b4-3-
InChIKeyMOROLHOOLARDKK-ARJAWSKDSA-N
MW199.36 g/mol
LogP2.54
Rot. Bonds1

About (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine

(8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine (PubChem CID 170149972) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine.

Molecular Properties

Compound Name(8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine
PubChem CID170149972
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine
SMILESCC(C)C1CCSC/C=C\CNC1
InChIInChI=1S/C11H21NS/c1-10(2)11-5-8-13-7-4-3-6-12-9-11/h3-4,10-12H,5-9H2,1-2H3/b4-3-
InChIKeyMOROLHOOLARDKK-ARJAWSKDSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine?
The IUPAC name of (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine (CID 170149972) is (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine.
What is the SMILES notation for (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine?
The canonical SMILES for (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine is CC(C)C1CCSC/C=C\CNC1.
What is the InChIKey of (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine?
The InChIKey is MOROLHOOLARDKK-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H21NS/c1-10(2)11-5-8-13-7-4-3-6-12-9-11/h3-4,10-12H,5-9H2,1-2H3/b4-3-.
What are the key properties of (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine?
(8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine has a molecular weight of 199.36 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine is sourced from PubChem (CID 170149972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).