3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol

C8H16BrNOS — CID 106310497

IUPAC3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol
SMILESC=C(Br)CNCCSCCCO
InChIInChI=1S/C8H16BrNOS/c1-8(9)7-10-3-6-12-5-2-4-11/h10-11H,1-7H2
InChIKeyBMQPXDBAHGPMDH-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.60
Rot. Bonds8

About 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol

3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106310497) has the molecular formula C8H16BrNOS and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol
PubChem CID106310497
Molecular FormulaC8H16BrNOS
Molecular Weight254.19 g/mol
Exact Mass253.01
IUPAC Name3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol
SMILESC=C(Br)CNCCSCCCO
InChIInChI=1S/C8H16BrNOS/c1-8(9)7-10-3-6-12-5-2-4-11/h10-11H,1-7H2
InChIKeyBMQPXDBAHGPMDH-UHFFFAOYSA-N
XLogP1.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetamide
CID 106310465
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
3-[2-(hexylamino)ethylsulfanyl]propan-1-ol
CID 106309422
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone
CID 106310504
1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
CID 106310213
2-bromo-N-propylprop-2-en-1-amine
CID 60873947
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide
CID 114171847
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid
CID 106305628
3-[2-(3-ethoxypropylamino)ethylsulfanyl]propan-1-ol
CID 106310428
2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
CID 103649053
N-(2-bromoprop-2-enyl)-N',N'-diethylpropane-1,3-diamine
CID 60872428

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol (CID 106310497) is 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol is C=C(Br)CNCCSCCCO.
What is the InChIKey of 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is BMQPXDBAHGPMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNOS/c1-8(9)7-10-3-6-12-5-2-4-11/h10-11H,1-7H2.
What are the key properties of 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol?
3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 254.19 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromoprop-2-enylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).