2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol

C10H18N2OS — CID 103578656

IUPAC2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol
SMILESCSC(CO)C(C)NCc1ccc[nH]1
InChIInChI=1S/C10H18N2OS/c1-8(10(7-13)14-2)12-6-9-4-3-5-11-9/h3-5,8,10-13H,6-7H2,1-2H3
InChIKeyPUHDGXUAVQWAES-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.22
Rot. Bonds6

About 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol

2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol (PubChem CID 103578656) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol
PubChem CID103578656
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol
SMILESCSC(CO)C(C)NCc1ccc[nH]1
InChIInChI=1S/C10H18N2OS/c1-8(10(7-13)14-2)12-6-9-4-3-5-11-9/h3-5,8,10-13H,6-7H2,1-2H3
InChIKeyPUHDGXUAVQWAES-UHFFFAOYSA-N
XLogP1.22
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol
CID 115642715
2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
CID 106160499
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
3-methyl-2-N-(1H-pyrrol-2-ylmethyl)butane-1,2-diamine
CID 115138127
2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
CID 111440336
3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103684950
3-(1-benzofuran-2-ylmethylamino)-2-methylsulfanylbutan-1-ol
CID 103685027
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine
CID 103578817
2-methyl-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 110374909
1-N,1-N-dimethyl-3-N-(1H-pyrrol-2-ylmethyl)butane-1,3-diamine
CID 62339423

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol (CID 103578656) is 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol is CSC(CO)C(C)NCc1ccc[nH]1.
What is the InChIKey of 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol?
The InChIKey is PUHDGXUAVQWAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-8(10(7-13)14-2)12-6-9-4-3-5-11-9/h3-5,8,10-13H,6-7H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol?
2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol has a molecular weight of 214.33 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol is sourced from PubChem (CID 103578656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).