2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

C12H14ClNO2S2 — CID 97049733

IUPAC2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(SC)=C(C(=O)c1ccc(Cl)cc1)[C@@H](N)O
InChIInChI=1S/C12H14ClNO2S2/c1-17-12(18-2)9(11(14)16)10(15)7-3-5-8(13)6-4-7/h3-6,11,16H,14H2,1-2H3/t11-/m0/s1
InChIKeyYINGNBUTCMKIPG-NSHDSACASA-N
MW303.84 g/mol
LogP2.74
Rot. Bonds5

About 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 97049733) has the molecular formula C12H14ClNO2S2 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID97049733
Molecular FormulaC12H14ClNO2S2
Molecular Weight303.84 g/mol
Exact Mass303.02
IUPAC Name2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(SC)=C(C(=O)c1ccc(Cl)cc1)[C@@H](N)O
InChIInChI=1S/C12H14ClNO2S2/c1-17-12(18-2)9(11(14)16)10(15)7-3-5-8(13)6-4-7/h3-6,11,16H,14H2,1-2H3/t11-/m0/s1
InChIKeyYINGNBUTCMKIPG-NSHDSACASA-N
XLogP2.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 97049733) is 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is CSC(SC)=C(C(=O)c1ccc(Cl)cc1)[C@@H](N)O.
What is the InChIKey of 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is YINGNBUTCMKIPG-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNO2S2/c1-17-12(18-2)9(11(14)16)10(15)7-3-5-8(13)6-4-7/h3-6,11,16H,14H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 303.84 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 97049733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).