(2R)-1-phenylsulfanylbut-3-en-2-amine

C10H13NS — CID 58800081

IUPAC(2R)-1-phenylsulfanylbut-3-en-2-amine
SMILESC=C[C@@H](N)CSc1ccccc1
InChIInChI=1S/C10H13NS/c1-2-9(11)8-12-10-6-4-3-5-7-10/h2-7,9H,1,8,11H2/t9-/m1/s1
InChIKeyUEBROEYJLVEJPQ-SECBINFHSA-N
MW179.29 g/mol
LogP2.29
Rot. Bonds4

About (2R)-1-phenylsulfanylbut-3-en-2-amine

(2R)-1-phenylsulfanylbut-3-en-2-amine (PubChem CID 58800081) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is (2R)-1-phenylsulfanylbut-3-en-2-amine.

Molecular Properties

Compound Name(2R)-1-phenylsulfanylbut-3-en-2-amine
PubChem CID58800081
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name(2R)-1-phenylsulfanylbut-3-en-2-amine
SMILESC=C[C@@H](N)CSc1ccccc1
InChIInChI=1S/C10H13NS/c1-2-9(11)8-12-10-6-4-3-5-7-10/h2-7,9H,1,8,11H2/t9-/m1/s1
InChIKeyUEBROEYJLVEJPQ-SECBINFHSA-N
XLogP2.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylsulfanylbutan-2-amine
CID 24973194
(3R)-3-amino-1,4-bis(phenylsulfanyl)butan-2-ol
CID 54276659
5-phenylhepta-1,6-dien-3-amine
CID 21390037
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol
CID 68939396
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64621935
2-phenyl-3-phenylsulfanylpropan-1-amine
CID 64536034
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
1-(furan-3-yl)-2-phenylsulfanylethanamine
CID 65142361
(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 58080194

Frequently Asked Questions

What is the IUPAC name of (2R)-1-phenylsulfanylbut-3-en-2-amine?
The IUPAC name of (2R)-1-phenylsulfanylbut-3-en-2-amine (CID 58800081) is (2R)-1-phenylsulfanylbut-3-en-2-amine.
What is the SMILES notation for (2R)-1-phenylsulfanylbut-3-en-2-amine?
The canonical SMILES for (2R)-1-phenylsulfanylbut-3-en-2-amine is C=C[C@@H](N)CSc1ccccc1.
What is the InChIKey of (2R)-1-phenylsulfanylbut-3-en-2-amine?
The InChIKey is UEBROEYJLVEJPQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NS/c1-2-9(11)8-12-10-6-4-3-5-7-10/h2-7,9H,1,8,11H2/t9-/m1/s1.
What are the key properties of (2R)-1-phenylsulfanylbut-3-en-2-amine?
(2R)-1-phenylsulfanylbut-3-en-2-amine has a molecular weight of 179.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-phenylsulfanylbut-3-en-2-amine is sourced from PubChem (CID 58800081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).