2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol

C11H18N2OS — CID 116942412

IUPAC2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
SMILESCCSc1ccc(C(N)C(N)CO)cc1
InChIInChI=1S/C11H18N2OS/c1-2-15-9-5-3-8(4-6-9)11(13)10(12)7-14/h3-6,10-11,14H,2,7,12-13H2,1H3
InChIKeyQDTDPLCVFAXVNB-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.12
Rot. Bonds5

About 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol

2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol (PubChem CID 116942412) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
PubChem CID116942412
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
SMILESCCSc1ccc(C(N)C(N)CO)cc1
InChIInChI=1S/C11H18N2OS/c1-2-15-9-5-3-8(4-6-9)11(13)10(12)7-14/h3-6,10-11,14H,2,7,12-13H2,1H3
InChIKeyQDTDPLCVFAXVNB-UHFFFAOYSA-N
XLogP1.12
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(4-ethylsulfanylphenyl)ethanol
CID 77129802
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 116933128
1-(4-ethylsulfanylphenyl)-N',N'-dimethylmethanediamine
CID 116909120
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199
methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
CID 116946012
2-ethyl-1-(4-ethylsulfanylphenyl)-N'-methylpropane-1,3-diamine
CID 116946508
(1S)-1-(4-ethylsulfanylphenyl)prop-2-en-1-amine
CID 171235699
2-amino-4-(dimethylamino)-1-(4-ethylsulfanylphenyl)butan-1-ol
CID 83935836
1-chloro-4-ethylsulfanylbenzene
CID 5324154

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol?
The IUPAC name of 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol (CID 116942412) is 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol is CCSc1ccc(C(N)C(N)CO)cc1.
What is the InChIKey of 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol?
The InChIKey is QDTDPLCVFAXVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-15-9-5-3-8(4-6-9)11(13)10(12)7-14/h3-6,10-11,14H,2,7,12-13H2,1H3.
What are the key properties of 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol?
2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 116942412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).