(Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol

C17H27NO2S — CID 25037194

IUPAC(Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol
SMILESCN=[S@](=O)(/C=C\[C@@H](C(C)C)[C@@H](O)C(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-13(2)16(17(19)14(3)4)11-12-21(20,18-5)15-9-7-6-8-10-15/h6-14,16-17,19H,1-5H3/b12-11-/t16-,17-,21-/m0/s1
InChIKeyOGHJEAQCDJEOOE-IHJGOAQVSA-N
MW309.48 g/mol
LogP3.95
Rot. Bonds6

About (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol

(Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol (PubChem CID 25037194) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol.

Molecular Properties

Compound Name(Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol
PubChem CID25037194
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name(Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol
SMILESCN=[S@](=O)(/C=C\[C@@H](C(C)C)[C@@H](O)C(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-13(2)16(17(19)14(3)4)11-12-21(20,18-5)15-9-7-6-8-10-15/h6-14,16-17,19H,1-5H3/b12-11-/t16-,17-,21-/m0/s1
InChIKeyOGHJEAQCDJEOOE-IHJGOAQVSA-N
XLogP3.95
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(Z,3S,4R)-4-cyclohexyl-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
CID 10593963
(E,3R,4R)-6-cyclohexyl-2-methyl-4-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
CID 10665496
1-(Benzenesulfonyl)-3-methylbutan-2-ol
CID 12958391
(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol
CID 25038285
(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol
CID 25048478
3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol
CID 134886733
(4R,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol
CID 134886763
(4R,5R)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol
CID 134886789
(4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol
CID 134886866
(4S,5R)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol
CID 134886899
(E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol
CID 134895261
1-(N-methyl-S-phenylsulfonimidoyl)pentan-2-ol
CID 134895319

Frequently Asked Questions

What is the IUPAC name of (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol?
The IUPAC name of (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol (CID 25037194) is (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol.
What is the SMILES notation for (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol?
The canonical SMILES for (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol is CN=[S@](=O)(/C=C\[C@@H](C(C)C)[C@@H](O)C(C)C)c1ccccc1.
What is the InChIKey of (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol?
The InChIKey is OGHJEAQCDJEOOE-IHJGOAQVSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13(2)16(17(19)14(3)4)11-12-21(20,18-5)15-9-7-6-8-10-15/h6-14,16-17,19H,1-5H3/b12-11-/t16-,17-,21-/m0/s1.
What are the key properties of (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol?
(Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol has a molecular weight of 309.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,4R)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-propan-2-ylhex-5-en-3-ol is sourced from PubChem (CID 25037194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).