ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine

C14H30N2S — CID 165121239

IUPACethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine
SMILESCC.CC(C)NSC1CCC2CCN(C)C2C1
InChIInChI=1S/C12H24N2S.C2H6/c1-9(2)13-15-11-5-4-10-6-7-14(3)12(10)8-11;1-2/h9-13H,4-8H2,1-3H3;1-2H3
InChIKeyGGIAOAZPURZJRG-UHFFFAOYSA-N
MW258.47 g/mol
LogP3.53
Rot. Bonds3

About ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine

ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine (PubChem CID 165121239) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine.

Molecular Properties

Compound Nameethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine
PubChem CID165121239
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Nameethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine
SMILESCC.CC(C)NSC1CCC2CCN(C)C2C1
InChIInChI=1S/C12H24N2S.C2H6/c1-9(2)13-15-11-5-4-10-6-7-14(3)12(10)8-11;1-2/h9-13H,4-8H2,1-3H3;1-2H3
InChIKeyGGIAOAZPURZJRG-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-amine
CID 82416479
1-methyl-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 58179511
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59880463
(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
CID 171567539
(3aR,7aS)-1-methyl-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 58315229
(3aS,7aR)-1,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 148741142
1-methyl-6-propoxy-2,3,3a,4,5,6,7,7a-octahydroindole
CID 171567501
ethane;1-methylpyrrolidine;2-propan-2-yl-2-azabicyclo[3.1.0]hexane
CID 176657759
ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane
CID 143140739
6-(2-cycloundecylpropyl)-1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 123944575
1,2-dimethoxybenzene;(6R)-1-methyl-6-piperidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;molecular hydrogen
CID 171567392
bis(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole);dihydrochloride
CID 154734095

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine?
The IUPAC name of ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine (CID 165121239) is ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine.
What is the SMILES notation for ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine?
The canonical SMILES for ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine is CC.CC(C)NSC1CCC2CCN(C)C2C1.
What is the InChIKey of ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine?
The InChIKey is GGIAOAZPURZJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S.C2H6/c1-9(2)13-15-11-5-4-10-6-7-14(3)12(10)8-11;1-2/h9-13H,4-8H2,1-3H3;1-2H3.
What are the key properties of ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine?
ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine has a molecular weight of 258.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)sulfanyl]propan-2-amine is sourced from PubChem (CID 165121239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).