9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol

C16H23NO2S2 — CID 5254809

IUPAC9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol
SMILESCN=S(=O)(CC1(O)CCCC12CCCS2)c1ccccc1
InChIInChI=1S/C16H23NO2S2/c1-17-21(19,14-7-3-2-4-8-14)13-15(18)9-5-10-16(15)11-6-12-20-16/h2-4,7-8,18H,5-6,9-13H2,1H3
InChIKeyATHPEIKIHCNXPS-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.32
Rot. Bonds3

About 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol

9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol (PubChem CID 5254809) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol.

Molecular Properties

Compound Name9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol
PubChem CID5254809
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Name9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol
SMILESCN=S(=O)(CC1(O)CCCC12CCCS2)c1ccccc1
InChIInChI=1S/C16H23NO2S2/c1-17-21(19,14-7-3-2-4-8-14)13-15(18)9-5-10-16(15)11-6-12-20-16/h2-4,7-8,18H,5-6,9-13H2,1H3
InChIKeyATHPEIKIHCNXPS-UHFFFAOYSA-N
XLogP3.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol
CID 25223648
(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
CID 25038898
(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
CID 25041900
(3S,4S)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
CID 25041901
3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol
CID 134886733
(1S,4R)-2-[1-(N-methyl-S-phenylsulfonimidoyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 134886734
2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol
CID 134886740
2-Benzenesulfonylmethyl-1-methylcyclopentan-1-ol
CID 86748315
(1S,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
CID 10573369
(1S,2R,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol
CID 10594905
(1S,12S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[10.1.0]tridecan-2-ol
CID 10761227
(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
CID 10763828

Frequently Asked Questions

What is the IUPAC name of 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol?
The IUPAC name of 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol (CID 5254809) is 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol.
What is the SMILES notation for 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol?
The canonical SMILES for 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol is CN=S(=O)(CC1(O)CCCC12CCCS2)c1ccccc1.
What is the InChIKey of 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol?
The InChIKey is ATHPEIKIHCNXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-17-21(19,14-7-3-2-4-8-14)13-15(18)9-5-10-16(15)11-6-12-20-16/h2-4,7-8,18H,5-6,9-13H2,1H3.
What are the key properties of 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol?
9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol has a molecular weight of 325.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(N-methyl-S-phenylsulfonimidoyl)methyl]-1-thiaspiro[4.4]nonan-9-ol is sourced from PubChem (CID 5254809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).