2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol

C12H21NOS2 — CID 115722509

IUPAC2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(C)s1
InChIInChI=1S/C12H21NOS2/c1-8-5-6-11(16-8)9(2)13-10(3)12(7-14)15-4/h5-6,9-10,12-14H,7H2,1-4H3
InChIKeyRNFMDDWIHLNGEQ-UHFFFAOYSA-N
MW259.44 g/mol
LogP2.82
Rot. Bonds6

About 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol

2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol (PubChem CID 115722509) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
PubChem CID115722509
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(C)s1
InChIInChI=1S/C12H21NOS2/c1-8-5-6-11(16-8)9(2)13-10(3)12(7-14)15-4/h5-6,9-10,12-14H,7H2,1-4H3
InChIKeyRNFMDDWIHLNGEQ-UHFFFAOYSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
2-methylsulfanyl-N-[1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 115895530
methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
CID 79391111
3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103717083
2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]ethanol
CID 93025500
(2S)-2-(5-methylthiophen-2-yl)propan-1-ol
CID 23660060
1-methylsulfanyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-2-amine
CID 115901716
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
4-methoxy-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
CID 115722580
N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 24705103
1,1-dimethyl-2-[1-(5-methylthiophen-2-yl)ethyl]hydrazine
CID 83002998
(2R)-1-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 103906827

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol (CID 115722509) is 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol is CSC(CO)C(C)NC(C)c1ccc(C)s1.
What is the InChIKey of 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol?
The InChIKey is RNFMDDWIHLNGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-8-5-6-11(16-8)9(2)13-10(3)12(7-14)15-4/h5-6,9-10,12-14H,7H2,1-4H3.
What are the key properties of 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol?
2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol has a molecular weight of 259.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol is sourced from PubChem (CID 115722509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).