(3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol

C13H23NOS — CID 98220520

IUPAC(3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSC[C@@H](CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H23NOS/c1-16-9-13(4-5-15)14-8-12-7-10-2-3-11(12)6-10/h2-3,10-15H,4-9H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyFMKCBMDGFUEGMX-ZDEQEGDKSA-N
MW241.40 g/mol
LogP1.90
Rot. Bonds7

About (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol

(3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 98220520) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID98220520
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name(3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSC[C@@H](CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H23NOS/c1-16-9-13(4-5-15)14-8-12-7-10-2-3-11(12)6-10/h2-3,10-15H,4-9H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyFMKCBMDGFUEGMX-ZDEQEGDKSA-N
XLogP1.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol (CID 98220520) is (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol is CSC[C@@H](CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is FMKCBMDGFUEGMX-ZDEQEGDKSA-N. The full InChI is InChI=1S/C13H23NOS/c1-16-9-13(4-5-15)14-8-12-7-10-2-3-11(12)6-10/h2-3,10-15H,4-9H2,1H3/t10-,11-,12-,13+/m0/s1.
What are the key properties of (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol?
(3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 241.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 98220520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).