3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol

C17H29NOS — CID 114370279

IUPAC3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol
SMILESCC(C)CC(N)C(CO)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-12(2)10-15(18)16(11-19)20-14-8-6-13(7-9-14)17(3,4)5/h6-9,12,15-16,19H,10-11,18H2,1-5H3
InChIKeyLULPCQCQBHIQER-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.81
Rot. Bonds6

About 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol

3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol (PubChem CID 114370279) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol.

Molecular Properties

Compound Name3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol
PubChem CID114370279
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol
SMILESCC(C)CC(N)C(CO)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-12(2)10-15(18)16(11-19)20-14-8-6-13(7-9-14)17(3,4)5/h6-9,12,15-16,19H,10-11,18H2,1-5H3
InChIKeyLULPCQCQBHIQER-UHFFFAOYSA-N
XLogP3.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(4-tert-butylphenyl)sulfanyl-4-methoxybutan-1-ol
CID 114370278
3-amino-3-(4-tert-butylphenyl)sulfanyl-2-methylpropan-1-ol
CID 70031872
3-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol
CID 114370116
2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
CID 60861617
3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol
CID 114370100
3-amino-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylhexan-1-ol
CID 114370705
3-amino-4-methyl-2-phenylsulfanylpentan-1-ol
CID 114369992
3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
CID 104842206
(2R)-2-amino-2-(4-tert-butylphenyl)ethanol
CID 55278122
(2S,3R,4S)-2-amino-1-(4-tert-butylphenyl)-6-methylheptane-3,4-diol
CID 57286742
3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide
CID 54945140
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol?
The IUPAC name of 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol (CID 114370279) is 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol.
What is the SMILES notation for 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol?
The canonical SMILES for 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol is CC(C)CC(N)C(CO)Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol?
The InChIKey is LULPCQCQBHIQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-12(2)10-15(18)16(11-19)20-14-8-6-13(7-9-14)17(3,4)5/h6-9,12,15-16,19H,10-11,18H2,1-5H3.
What are the key properties of 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol?
3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol is sourced from PubChem (CID 114370279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).