(E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol

C12H21NS — CID 164649461

IUPAC(E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol
SMILESCC1CC2CCC(C1)N2C/C=C/CS
InChIInChI=1S/C12H21NS/c1-10-8-11-4-5-12(9-10)13(11)6-2-3-7-14/h2-3,10-12,14H,4-9H2,1H3/b3-2+
InChIKeyAYRGBBZQRQKLSR-NSCUHMNNSA-N
MW211.37 g/mol
LogP2.74
Rot. Bonds3

About (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol

(E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol (PubChem CID 164649461) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol
PubChem CID164649461
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol
SMILESCC1CC2CCC(C1)N2C/C=C/CS
InChIInChI=1S/C12H21NS/c1-10-8-11-4-5-12(9-10)13(11)6-2-3-7-14/h2-3,10-12,14H,4-9H2,1H3/b3-2+
InChIKeyAYRGBBZQRQKLSR-NSCUHMNNSA-N
XLogP2.74
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-8-ethyl-3-methyl-8-azabicyclo[3.2.1]octane
CID 121337296
3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane
CID 129191946
8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63769257
(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)phosphane
CID 145265766
8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61234446
3-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 176984317
6-ethyl-2-[2-(3-methyl-6-azabicyclo[3.1.1]heptan-6-yl)propyl]-6-azabicyclo[3.1.1]heptane
CID 176940134
(1R,5S)-8-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-3-methyl-8-azabicyclo[3.2.1]octane
CID 176562394
7-methyl-9-azatricyclo[3.3.1.03,9]nonane
CID 59882553
4-(2,6-dimethylpiperidin-1-yl)but-2-en-1-amine
CID 77110579
1-(4-chlorobut-2-enyl)-2,6-dimethylpiperidine
CID 77051843
8-[3-(furan-3-yl)propyl]-3-methyl-8-azabicyclo[3.2.1]octane
CID 142051995

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol (CID 164649461) is (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol is CC1CC2CCC(C1)N2C/C=C/CS.
What is the InChIKey of (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol?
The InChIKey is AYRGBBZQRQKLSR-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H21NS/c1-10-8-11-4-5-12(9-10)13(11)6-2-3-7-14/h2-3,10-12,14H,4-9H2,1H3/b3-2+.
What are the key properties of (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol?
(E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol has a molecular weight of 211.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)but-2-ene-1-thiol is sourced from PubChem (CID 164649461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).