(E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol

C20H31NO2S — CID 10665496

IUPAC(E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
SMILESCN=S(=O)(c1ccccc1)[C@H](/C=C/C1CCCCC1)[C@H](O)C(C)C
InChIInChI=1S/C20H31NO2S/c1-16(2)20(22)19(15-14-17-10-6-4-7-11-17)24(23,21-3)18-12-8-5-9-13-18/h5,8-9,12-17,19-20,22H,4,6-7,10-11H2,1-3H3/b15-14+/t19-,20-,24?/m1/s1
InChIKeyBGZIYUFIWDGKTB-AIBMVEKHSA-N
MW349.54 g/mol
LogP4.67
Rot. Bonds6

About (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol

(E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol (PubChem CID 10665496) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol.

Molecular Properties

Compound Name(E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
PubChem CID10665496
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Name(E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
SMILESCN=S(=O)(c1ccccc1)[C@H](/C=C/C1CCCCC1)[C@H](O)C(C)C
InChIInChI=1S/C20H31NO2S/c1-16(2)20(22)19(15-14-17-10-6-4-7-11-17)24(23,21-3)18-12-8-5-9-13-18/h5,8-9,12-17,19-20,22H,4,6-7,10-11H2,1-3H3/b15-14+/t19-,20-,24?/m1/s1
InChIKeyBGZIYUFIWDGKTB-AIBMVEKHSA-N
XLogP4.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
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 (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
The IUPAC name of (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol (CID 10665496) is (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol.
What is the SMILES notation for (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
The canonical SMILES for (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol is CN=S(=O)(c1ccccc1)[C@H](/C=C/C1CCCCC1)[C@H](O)C(C)C.
What is the InChIKey of (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
The InChIKey is BGZIYUFIWDGKTB-AIBMVEKHSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-16(2)20(22)19(15-14-17-10-6-4-7-11-17)24(23,21-3)18-12-8-5-9-13-18/h5,8-9,12-17,19-20,22H,4,6-7,10-11H2,1-3H3/b15-14+/t19-,20-,24?/m1/s1.
What are the key properties of (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
(E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol has a molecular weight of 349.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol is sourced from PubChem (CID 10665496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).