3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol

C13H21NO2S — CID 114370119

IUPAC3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol
SMILESCOc1ccc(SC(CO)C(N)C(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-9(2)13(14)12(8-15)17-11-6-4-10(16-3)5-7-11/h4-7,9,12-13,15H,8,14H2,1-3H3
InChIKeyDLPCJGGYVQCGKE-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.13
Rot. Bonds6

About 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol

3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol (PubChem CID 114370119) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol
PubChem CID114370119
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol
SMILESCOc1ccc(SC(CO)C(N)C(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-9(2)13(14)12(8-15)17-11-6-4-10(16-3)5-7-11/h4-7,9,12-13,15H,8,14H2,1-3H3
InChIKeyDLPCJGGYVQCGKE-UHFFFAOYSA-N
XLogP2.13
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)sulfanylpentan-3-one
CID 60973114
3-amino-2-(4-tert-butylphenyl)sulfanyl-4-methoxybutan-1-ol
CID 114370278
3-(4-methoxyphenyl)sulfanylbutanimidamide
CID 60913001
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
1-(4-methoxyphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017416
3-amino-2-(4-methoxyphenoxy)-5-methylhexan-1-ol
CID 114357961
4-(4-methoxyphenyl)sulfanylpentanehydrazide
CID 63580974
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
1-(1-chloropropylsulfanyl)-4-methoxybenzene
CID 67755677
methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol?
The IUPAC name of 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol (CID 114370119) is 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol.
What is the SMILES notation for 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol?
The canonical SMILES for 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol is COc1ccc(SC(CO)C(N)C(C)C)cc1.
What is the InChIKey of 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol?
The InChIKey is DLPCJGGYVQCGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(2)13(14)12(8-15)17-11-6-4-10(16-3)5-7-11/h4-7,9,12-13,15H,8,14H2,1-3H3.
What are the key properties of 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol?
3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol has a molecular weight of 255.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methoxyphenyl)sulfanyl-4-methylpentan-1-ol is sourced from PubChem (CID 114370119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).