[4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol

C18H29NO2S — CID 110011255

IUPAC[4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol
SMILESCC(C)C(CSc1ccccc1)NCC1(CO)CCOCC1
InChIInChI=1S/C18H29NO2S/c1-15(2)17(12-22-16-6-4-3-5-7-16)19-13-18(14-20)8-10-21-11-9-18/h3-7,15,17,19-20H,8-14H2,1-2H3
InChIKeyDTEJTGJJRFSBIS-UHFFFAOYSA-N
MW323.50 g/mol
LogP3.18
Rot. Bonds8

About [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol

[4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol (PubChem CID 110011255) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol
PubChem CID110011255
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name[4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol
SMILESCC(C)C(CSc1ccccc1)NCC1(CO)CCOCC1
InChIInChI=1S/C18H29NO2S/c1-15(2)17(12-22-16-6-4-3-5-7-16)19-13-18(14-20)8-10-21-11-9-18/h3-7,15,17,19-20H,8-14H2,1-2H3
InChIKeyDTEJTGJJRFSBIS-UHFFFAOYSA-N
XLogP3.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol with MolForge

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Related Compounds

N-[2-(2-fluorophenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 66051910
N-ethyl-2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanamine
CID 66051934
N-ethyl-2-(2-fluorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 66052325
2-(2-fluorophenyl)sulfanyl-N-methyl-1-(oxan-4-yl)ethanamine
CID 66052893
N-[2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethyl]propan-1-amine
CID 66054032
N-[2-(4-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethyl]propan-1-amine
CID 66064925
N-[2-(4-fluorophenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 66065515
N-ethyl-2-(4-fluorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 66070583
N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethyl]propan-1-amine
CID 66070624
2-(3-fluorophenyl)sulfanyl-N-methyl-1-(oxan-4-yl)ethanamine
CID 66070630
N-ethyl-2-(3-fluorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 66070642
N-[2-(3-fluorophenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 66071449

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol?
The IUPAC name of [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol (CID 110011255) is [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol.
What is the SMILES notation for [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol?
The canonical SMILES for [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol is CC(C)C(CSc1ccccc1)NCC1(CO)CCOCC1.
What is the InChIKey of [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol?
The InChIKey is DTEJTGJJRFSBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-15(2)17(12-22-16-6-4-3-5-7-16)19-13-18(14-20)8-10-21-11-9-18/h3-7,15,17,19-20H,8-14H2,1-2H3.
What are the key properties of [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol?
[4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol has a molecular weight of 323.50 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-methyl-1-phenylsulfanylbutan-2-yl)amino]methyl]oxan-4-yl]methanol is sourced from PubChem (CID 110011255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).