(S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol

C20H39NO2S — CID 148869237

IUPAC(S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol
SMILESCC[C@@H](C)C1=CCC(CO[C@H](O)NCCCSC(C)(C)CC)CC1
InChIInChI=1S/C20H39NO2S/c1-6-16(3)18-11-9-17(10-12-18)15-23-19(22)21-13-8-14-24-20(4,5)7-2/h11,16-17,19,21-22H,6-10,12-15H2,1-5H3/t16-,17?,19+/m1/s1
InChIKeyPAVLZBRZJZZIGB-HHBDYARMSA-N
MW357.60 g/mol
LogP4.95
Rot. Bonds12

About (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol

(S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol (PubChem CID 148869237) has the molecular formula C20H39NO2S and a molecular weight of 357.60 g/mol. Its IUPAC name is (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol.

Molecular Properties

Compound Name(S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol
PubChem CID148869237
Molecular FormulaC20H39NO2S
Molecular Weight357.60 g/mol
Exact Mass357.27
IUPAC Name(S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol
SMILESCC[C@@H](C)C1=CCC(CO[C@H](O)NCCCSC(C)(C)CC)CC1
InChIInChI=1S/C20H39NO2S/c1-6-16(3)18-11-9-17(10-12-18)15-23-19(22)21-13-8-14-24-20(4,5)7-2/h11,16-17,19,21-22H,6-10,12-15H2,1-5H3/t16-,17?,19+/m1/s1
InChIKeyPAVLZBRZJZZIGB-HHBDYARMSA-N
XLogP4.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol with MolForge

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Related Compounds

[(1R)-3-butan-2-ylcyclopent-3-en-1-yl]methanol
CID 10487087
[(1S,8R)-4-butan-2-yl-8-[tert-butyl(dimethyl)silyl]oxycyclooct-4-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 57374981
N-(1-cyclopropylpropyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115708770
[(1R,3E,6S)-3-butan-2-yl-6-[tert-butyl(dimethyl)silyl]oxycyclooct-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10906055
(S)-(4-methylpentylamino)-[(2-methylpropan-2-yl)oxy]methanol
CID 153489696
(2R)-N-hydroxy-2-[(4R)-4-(2-methylpropyl)cyclohexen-1-yl]propanamide
CID 125480453
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632
(4R)-4-butan-2-yl-1-propan-2-ylcyclohexene
CID 142893677
1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene
CID 139803788
4-[(2R)-butan-2-yl]-1,2,3,6-tetrahydropyridine
CID 89108916
1-(4-tert-butylcyclohexen-1-yl)ethyl acetate
CID 100962206
1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol
CID 155166911

Frequently Asked Questions

What is the IUPAC name of (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol?
The IUPAC name of (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol (CID 148869237) is (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol.
What is the SMILES notation for (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol?
The canonical SMILES for (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol is CC[C@@H](C)C1=CCC(CO[C@H](O)NCCCSC(C)(C)CC)CC1.
What is the InChIKey of (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol?
The InChIKey is PAVLZBRZJZZIGB-HHBDYARMSA-N. The full InChI is InChI=1S/C20H39NO2S/c1-6-16(3)18-11-9-17(10-12-18)15-23-19(22)21-13-8-14-24-20(4,5)7-2/h11,16-17,19,21-22H,6-10,12-15H2,1-5H3/t16-,17?,19+/m1/s1.
What are the key properties of (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol?
(S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol has a molecular weight of 357.60 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-[(2R)-butan-2-yl]cyclohex-3-en-1-yl]methoxy-[3-(2-methylbutan-2-ylsulfanyl)propylamino]methanol is sourced from PubChem (CID 148869237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).