(2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

C17H25NO2S — CID 98173761

IUPAC(2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCN=[S@](=O)(C[C@@]1(O)C[C@H]2CC[C@H](C)[C@H]2C1)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-13-8-9-14-10-17(19,11-16(13)14)12-21(20,18-2)15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-12H2,1-2H3/t13-,14+,16+,17+,21-/m0/s1
InChIKeyPTXGOHHCWLVWGS-HUADPOASSA-N
MW307.46 g/mol
LogP3.33
Rot. Bonds3

About (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

(2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 98173761) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID98173761
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCN=[S@](=O)(C[C@@]1(O)C[C@H]2CC[C@H](C)[C@H]2C1)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-13-8-9-14-10-17(19,11-16(13)14)12-21(20,18-2)15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-12H2,1-2H3/t13-,14+,16+,17+,21-/m0/s1
InChIKeyPTXGOHHCWLVWGS-HUADPOASSA-N
XLogP3.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (CID 98173761) is (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is CN=[S@](=O)(C[C@@]1(O)C[C@H]2CC[C@H](C)[C@H]2C1)c1ccccc1.
What is the InChIKey of (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is PTXGOHHCWLVWGS-HUADPOASSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-8-9-14-10-17(19,11-16(13)14)12-21(20,18-2)15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-12H2,1-2H3/t13-,14+,16+,17+,21-/m0/s1.
What are the key properties of (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
(2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 307.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4S,6aR)-4-methyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 98173761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).