3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol

C11H18BrNOS2 — CID 115717854

IUPAC3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCC(NCCSCCCO)c1sccc1Br
InChIInChI=1S/C11H18BrNOS2/c1-9(11-10(12)3-7-16-11)13-4-8-15-6-2-5-14/h3,7,9,13-14H,2,4-6,8H2,1H3
InChIKeyIGZSYWQQRVNGBB-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.28
Rot. Bonds8

About 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol

3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol (PubChem CID 115717854) has the molecular formula C11H18BrNOS2 and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
PubChem CID115717854
Molecular FormulaC11H18BrNOS2
Molecular Weight324.31 g/mol
Exact Mass323.00
IUPAC Name3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCC(NCCSCCCO)c1sccc1Br
InChIInChI=1S/C11H18BrNOS2/c1-9(11-10(12)3-7-16-11)13-4-8-15-6-2-5-14/h3,7,9,13-14H,2,4-6,8H2,1H3
InChIKeyIGZSYWQQRVNGBB-UHFFFAOYSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromothiophen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981561
N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine
CID 43763214
4-[1-(3-bromothiophen-2-yl)ethylamino]-3-methylbutan-1-ol
CID 66092233
6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol
CID 115891853
N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115895631
4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol
CID 106309503
N-[1-(3-bromothiophen-2-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 115890816
N-[1-(3-bromothiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327100
3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide
CID 103834752
N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine
CID 115891113
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284444
1-(3-bromothiophen-2-yl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 61474936

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol (CID 115717854) is 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol is CC(NCCSCCCO)c1sccc1Br.
What is the InChIKey of 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is IGZSYWQQRVNGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNOS2/c1-9(11-10(12)3-7-16-11)13-4-8-15-6-2-5-14/h3,7,9,13-14H,2,4-6,8H2,1H3.
What are the key properties of 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 324.31 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 115717854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).