(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol

C14H23NOS — CID 125480523

IUPAC(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)NCCSCc1ccccc1
InChIInChI=1S/C14H23NOS/c1-12(2)14(10-16)15-8-9-17-11-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyVQYSPPCIJQBIML-AWEZNQCLSA-N
MW253.41 g/mol
LogP2.53
Rot. Bonds8

About (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol

(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol (PubChem CID 125480523) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol
PubChem CID125480523
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)NCCSCc1ccccc1
InChIInChI=1S/C14H23NOS/c1-12(2)14(10-16)15-8-9-17-11-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyVQYSPPCIJQBIML-AWEZNQCLSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
2-benzylsulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252384
(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
CID 122037855
(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
CID 10827727
(2S)-2-[[(1R)-2-benzylsulfanyl-1-pyridin-2-ylethyl]amino]-3-methylbutan-1-ol
CID 16663816
N-[(2S)-1-(2-benzylsulfanylethylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24548221
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
2-[2-(2-fluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 115137737
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 116615651

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol (CID 125480523) is (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol is CC(C)[C@H](CO)NCCSCc1ccccc1.
What is the InChIKey of (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol?
The InChIKey is VQYSPPCIJQBIML-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)14(10-16)15-8-9-17-11-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol?
(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 125480523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).