(1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol

C21H33NO2S — CID 10594905

IUPAC(1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol
SMILESCN=S(=O)(C[C@@]1(O)CCCCCCCCC[C@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/C21H33NO2S/c1-22-25(24,19-13-9-7-10-14-19)17-21(23)15-11-6-4-2-3-5-8-12-18-16-20(18)21/h7,9-10,13-14,18,20,23H,2-6,8,11-12,15-17H2,1H3/t18-,20-,21-,25?/m0/s1
InChIKeyWDKRDXWAJKOCHD-QIRFUMTMSA-N
MW363.57 g/mol
LogP5.03
Rot. Bonds3

About (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol

(1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol (PubChem CID 10594905) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol.

Molecular Properties

Compound Name(1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol
PubChem CID10594905
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Name(1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol
SMILESCN=S(=O)(C[C@@]1(O)CCCCCCCCC[C@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/C21H33NO2S/c1-22-25(24,19-13-9-7-10-14-19)17-21(23)15-11-6-4-2-3-5-8-12-18-16-20(18)21/h7,9-10,13-14,18,20,23H,2-6,8,11-12,15-17H2,1H3/t18-,20-,21-,25?/m0/s1
InChIKeyWDKRDXWAJKOCHD-QIRFUMTMSA-N
XLogP5.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol?
The IUPAC name of (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol (CID 10594905) is (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol.
What is the SMILES notation for (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol?
The canonical SMILES for (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol is CN=S(=O)(C[C@@]1(O)CCCCCCCCC[C@H]2C[C@@H]21)c1ccccc1.
What is the InChIKey of (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol?
The InChIKey is WDKRDXWAJKOCHD-QIRFUMTMSA-N. The full InChI is InChI=1S/C21H33NO2S/c1-22-25(24,19-13-9-7-10-14-19)17-21(23)15-11-6-4-2-3-5-8-12-18-16-20(18)21/h7,9-10,13-14,18,20,23H,2-6,8,11-12,15-17H2,1H3/t18-,20-,21-,25?/m0/s1.
What are the key properties of (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol?
(1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol has a molecular weight of 363.57 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol is sourced from PubChem (CID 10594905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).