(2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide

C19H27NO2S — CID 11121170

IUPAC(2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide
SMILESC=C[C@@H](c1ccccc1)[C@@H](C(=O)N(C)C)[S@@](=O)C1CCCCC1
InChIInChI=1S/C19H27NO2S/c1-4-17(15-11-7-5-8-12-15)18(19(21)20(2)3)23(22)16-13-9-6-10-14-16/h4-5,7-8,11-12,16-18H,1,6,9-10,13-14H2,2-3H3/t17-,18-,23-/m0/s1
InChIKeyQGNWOGGXULMWRE-BSRJHKFKSA-N
MW333.50 g/mol
LogP3.49
Rot. Bonds6

About (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide

(2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide (PubChem CID 11121170) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide.

Molecular Properties

Compound Name(2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide
PubChem CID11121170
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide
SMILESC=C[C@@H](c1ccccc1)[C@@H](C(=O)N(C)C)[S@@](=O)C1CCCCC1
InChIInChI=1S/C19H27NO2S/c1-4-17(15-11-7-5-8-12-15)18(19(21)20(2)3)23(22)16-13-9-6-10-14-16/h4-5,7-8,11-12,16-18H,1,6,9-10,13-14H2,2-3H3/t17-,18-,23-/m0/s1
InChIKeyQGNWOGGXULMWRE-BSRJHKFKSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide?
The IUPAC name of (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide (CID 11121170) is (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide.
What is the SMILES notation for (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide?
The canonical SMILES for (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide is C=C[C@@H](c1ccccc1)[C@@H](C(=O)N(C)C)[S@@](=O)C1CCCCC1.
What is the InChIKey of (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide?
The InChIKey is QGNWOGGXULMWRE-BSRJHKFKSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-4-17(15-11-7-5-8-12-15)18(19(21)20(2)3)23(22)16-13-9-6-10-14-16/h4-5,7-8,11-12,16-18H,1,6,9-10,13-14H2,2-3H3/t17-,18-,23-/m0/s1.
What are the key properties of (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide?
(2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide has a molecular weight of 333.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide is sourced from PubChem (CID 11121170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).