(1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine

C12H19NS — CID 121264965

IUPAC(1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine
SMILESC=CC[C@H](N)S(C)(C)c1ccccc1
InChIInChI=1S/C12H19NS/c1-4-8-12(13)14(2,3)11-9-6-5-7-10-11/h4-7,9-10,12H,1,8,13H2,2-3H3/t12-/m1/s1
InChIKeyYRSLUDVTHUIABH-GFCCVEGCSA-N
MW209.36 g/mol
LogP2.97
Rot. Bonds4

About (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine

(1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine (PubChem CID 121264965) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine
PubChem CID121264965
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine
SMILESC=CC[C@H](N)S(C)(C)c1ccccc1
InChIInChI=1S/C12H19NS/c1-4-8-12(13)14(2,3)11-9-6-5-7-10-11/h4-7,9-10,12H,1,8,13H2,2-3H3/t12-/m1/s1
InChIKeyYRSLUDVTHUIABH-GFCCVEGCSA-N
XLogP2.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine?
The IUPAC name of (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine (CID 121264965) is (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine.
What is the SMILES notation for (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine?
The canonical SMILES for (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine is C=CC[C@H](N)S(C)(C)c1ccccc1.
What is the InChIKey of (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine?
The InChIKey is YRSLUDVTHUIABH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19NS/c1-4-8-12(13)14(2,3)11-9-6-5-7-10-11/h4-7,9-10,12H,1,8,13H2,2-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine?
(1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine has a molecular weight of 209.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine is sourced from PubChem (CID 121264965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).