(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol

C18H27NO2S — CID 25038285

IUPAC(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol
SMILESCN=[S@](=O)(/C=C1/CCCC[C@H]1[C@@H](O)C(C)C)c1ccccc1
InChIInChI=1S/C18H27NO2S/c1-14(2)18(20)17-12-8-7-9-15(17)13-22(21,19-3)16-10-5-4-6-11-16/h4-6,10-11,13-14,17-18,20H,7-9,12H2,1-3H3/b15-13-/t17-,18+,22+/m1/s1
InChIKeySUKLGSGCWFQLPE-REAZTEMDSA-N
MW321.49 g/mol
LogP4.23
Rot. Bonds4

About (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol

(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol (PubChem CID 25038285) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol
PubChem CID25038285
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol
SMILESCN=[S@](=O)(/C=C1/CCCC[C@H]1[C@@H](O)C(C)C)c1ccccc1
InChIInChI=1S/C18H27NO2S/c1-14(2)18(20)17-12-8-7-9-15(17)13-22(21,19-3)16-10-5-4-6-11-16/h4-6,10-11,13-14,17-18,20H,7-9,12H2,1-3H3/b15-13-/t17-,18+,22+/m1/s1
InChIKeySUKLGSGCWFQLPE-REAZTEMDSA-N
XLogP4.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol?
The IUPAC name of (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol (CID 25038285) is (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol.
What is the SMILES notation for (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol?
The canonical SMILES for (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol is CN=[S@](=O)(/C=C1/CCCC[C@H]1[C@@H](O)C(C)C)c1ccccc1.
What is the InChIKey of (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol?
The InChIKey is SUKLGSGCWFQLPE-REAZTEMDSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-14(2)18(20)17-12-8-7-9-15(17)13-22(21,19-3)16-10-5-4-6-11-16/h4-6,10-11,13-14,17-18,20H,7-9,12H2,1-3H3/b15-13-/t17-,18+,22+/m1/s1.
What are the key properties of (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol?
(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol has a molecular weight of 321.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol is sourced from PubChem (CID 25038285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).