1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol

C12H21NO2S2 — CID 63966458

IUPAC1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCSCCCNCC(O)COCc1cccs1
InChIInChI=1S/C12H21NO2S2/c1-16-6-3-5-13-8-11(14)9-15-10-12-4-2-7-17-12/h2,4,7,11,13-14H,3,5-6,8-10H2,1H3
InChIKeyGVENHJXCXXLINS-UHFFFAOYSA-N
MW275.44 g/mol
LogP1.97
Rot. Bonds10

About 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol

1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 63966458) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID63966458
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCSCCCNCC(O)COCc1cccs1
InChIInChI=1S/C12H21NO2S2/c1-16-6-3-5-13-8-11(14)9-15-10-12-4-2-7-17-12/h2,4,7,11,13-14H,3,5-6,8-10H2,1H3
InChIKeyGVENHJXCXXLINS-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3-propan-2-yloxypropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2119639
1-(2-butoxyethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61171076
1-(2,2-dimethylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61167409
1-[(2,2,3,3-tetramethylcyclopropyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 79358228
3-ethyl-1-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]pentan-2-ol
CID 106285514
1-[(4-methylphenyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60632328
1-[2-(furan-2-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 54907292
ethyl 2-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]acetate
CID 54937741
5-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]-4,4-dimethylpentan-1-ol
CID 106147082
4-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cyclohexan-1-ol
CID 106133162
3-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]hexan-1-ol
CID 106115240
1-[(4,5-dimethylthiophen-2-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 65243670

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 63966458) is 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol is CSCCCNCC(O)COCc1cccs1.
What is the InChIKey of 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is GVENHJXCXXLINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-16-6-3-5-13-8-11(14)9-15-10-12-4-2-7-17-12/h2,4,7,11,13-14H,3,5-6,8-10H2,1H3.
What are the key properties of 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 275.44 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 63966458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).