3-[iodo(methyl)amino]but-1-ene-2-thiol

C5H10INS — CID 135244143

IUPAC3-[iodo(methyl)amino]but-1-ene-2-thiol
SMILESC=C(S)C(C)N(C)I
InChIInChI=1S/C5H10INS/c1-4(5(2)8)7(3)6/h4,8H,2H2,1,3H3
InChIKeyIUISWGLNWCDELY-UHFFFAOYSA-N
MW243.11 g/mol
LogP2.10
Rot. Bonds2

About 3-[iodo(methyl)amino]but-1-ene-2-thiol

3-[iodo(methyl)amino]but-1-ene-2-thiol (PubChem CID 135244143) has the molecular formula C5H10INS and a molecular weight of 243.11 g/mol. Its IUPAC name is 3-[iodo(methyl)amino]but-1-ene-2-thiol.

Molecular Properties

Compound Name3-[iodo(methyl)amino]but-1-ene-2-thiol
PubChem CID135244143
Molecular FormulaC5H10INS
Molecular Weight243.11 g/mol
Exact Mass242.96
IUPAC Name3-[iodo(methyl)amino]but-1-ene-2-thiol
SMILESC=C(S)C(C)N(C)I
InChIInChI=1S/C5H10INS/c1-4(5(2)8)7(3)6/h4,8H,2H2,1,3H3
InChIKeyIUISWGLNWCDELY-UHFFFAOYSA-N
XLogP2.10
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(dimethylamino)but-1-en-2-ol
CID 90069632
1-N'-iodo-1-N,1-N,1-N'-trimethylethane-1,1-diamine
CID 154940046
3-N,3-N-dimethylbut-1-ene-2,3-diamine
CID 89045153
1-fluoro-N-iodo-N-methylethenamine
CID 134534120
N-iodo-N-methylhydroxylamine
CID 59260427
1-[2-iodoethyl(methyl)amino]ethenethiol
CID 118013399
3-ethyl-N,N,4-trimethylpent-1-en-2-amine
CID 139427146
methyl(propan-2-yl)carbamothioic S-acid
CID 21387845
2-(dimethylamino)-4-methylpentan-3-one
CID 22983306
2-N,2-N-dimethylbut-1-ene-2,3-diamine
CID 123414251
bis(N,N-dimethylmethanamine);2-methylprop-1-ene
CID 174752405
N,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine
CID 130225205

Frequently Asked Questions

What is the IUPAC name of 3-[iodo(methyl)amino]but-1-ene-2-thiol?
The IUPAC name of 3-[iodo(methyl)amino]but-1-ene-2-thiol (CID 135244143) is 3-[iodo(methyl)amino]but-1-ene-2-thiol.
What is the SMILES notation for 3-[iodo(methyl)amino]but-1-ene-2-thiol?
The canonical SMILES for 3-[iodo(methyl)amino]but-1-ene-2-thiol is C=C(S)C(C)N(C)I.
What is the InChIKey of 3-[iodo(methyl)amino]but-1-ene-2-thiol?
The InChIKey is IUISWGLNWCDELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10INS/c1-4(5(2)8)7(3)6/h4,8H,2H2,1,3H3.
What are the key properties of 3-[iodo(methyl)amino]but-1-ene-2-thiol?
3-[iodo(methyl)amino]but-1-ene-2-thiol has a molecular weight of 243.11 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[iodo(methyl)amino]but-1-ene-2-thiol is sourced from PubChem (CID 135244143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).