3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol

C13H23NOS2 — CID 107770577

IUPAC3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol
SMILESCCC(N)C(SC(C)C(C)O)c1sccc1C
InChIInChI=1S/C13H23NOS2/c1-5-11(14)13(17-10(4)9(3)15)12-8(2)6-7-16-12/h6-7,9-11,13,15H,5,14H2,1-4H3
InChIKeyUTENILIMMFNOCN-UHFFFAOYSA-N
MW273.47 g/mol
LogP3.34
Rot. Bonds6

About 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol

3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol (PubChem CID 107770577) has the molecular formula C13H23NOS2 and a molecular weight of 273.47 g/mol. Its IUPAC name is 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol
PubChem CID107770577
Molecular FormulaC13H23NOS2
Molecular Weight273.47 g/mol
Exact Mass273.12
IUPAC Name3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol
SMILESCCC(N)C(SC(C)C(C)O)c1sccc1C
InChIInChI=1S/C13H23NOS2/c1-5-11(14)13(17-10(4)9(3)15)12-8(2)6-7-16-12/h6-7,9-11,13,15H,5,14H2,1-4H3
InChIKeyUTENILIMMFNOCN-UHFFFAOYSA-N
XLogP3.34
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol
CID 107770385
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325828
1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
CID 65038614
(1S)-2-methyl-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171222735
2-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanyl-N-ethylacetamide
CID 114233336
3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylbutan-2-ol
CID 107770431
2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
CID 83929127
3-methyl-1-(3-methylthiophen-2-yl)pentan-1-ol
CID 65148368
(1S)-4-methyl-1-(3-methylthiophen-2-yl)pentan-1-amine;hydrochloride
CID 171222736
2,3-diamino-3-(3-methylthiophen-2-yl)propan-1-ol
CID 116942474
2-methoxy-1-(3-methylthiophen-2-yl)butan-1-ol
CID 116710769

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol (CID 107770577) is 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol is CCC(N)C(SC(C)C(C)O)c1sccc1C.
What is the InChIKey of 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol?
The InChIKey is UTENILIMMFNOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS2/c1-5-11(14)13(17-10(4)9(3)15)12-8(2)6-7-16-12/h6-7,9-11,13,15H,5,14H2,1-4H3.
What are the key properties of 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol?
3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol has a molecular weight of 273.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-methylthiophen-2-yl)butyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107770577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).