1-methylsulfonyl-N-propylpent-4-yn-2-amine

C9H17NO2S — CID 115601083

IUPAC1-methylsulfonyl-N-propylpent-4-yn-2-amine
SMILESC#CCC(CS(C)(=O)=O)NCCC
InChIInChI=1S/C9H17NO2S/c1-4-6-9(10-7-5-2)8-13(3,11)12/h1,9-10H,5-8H2,2-3H3
InChIKeyOHKDUBCUBACLNT-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.42
Rot. Bonds6

About 1-methylsulfonyl-N-propylpent-4-yn-2-amine

1-methylsulfonyl-N-propylpent-4-yn-2-amine (PubChem CID 115601083) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-methylsulfonyl-N-propylpent-4-yn-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-propylpent-4-yn-2-amine
PubChem CID115601083
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-methylsulfonyl-N-propylpent-4-yn-2-amine
SMILESC#CCC(CS(C)(=O)=O)NCCC
InChIInChI=1S/C9H17NO2S/c1-4-6-9(10-7-5-2)8-13(3,11)12/h1,9-10H,5-8H2,2-3H3
InChIKeyOHKDUBCUBACLNT-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propyldodec-1-yn-4-amine
CID 114977040
4-methyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 115601883
5-ethylsulfonyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 115646739
3-ethyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 105013715
6,6-dimethyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 114211104
1-methylsulfonyl-N-propyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 115601465
1-(2-methylphenyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 62473098
1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine
CID 55093714
1-(2-fluorophenyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 62472909
N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide
CID 115650472
1-(3,3-difluorocyclopentyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 114225773
1-phenoxy-N-propylpent-4-yn-2-amine
CID 62717059

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-propylpent-4-yn-2-amine?
The IUPAC name of 1-methylsulfonyl-N-propylpent-4-yn-2-amine (CID 115601083) is 1-methylsulfonyl-N-propylpent-4-yn-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-propylpent-4-yn-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-propylpent-4-yn-2-amine is C#CCC(CS(C)(=O)=O)NCCC.
What is the InChIKey of 1-methylsulfonyl-N-propylpent-4-yn-2-amine?
The InChIKey is OHKDUBCUBACLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-6-9(10-7-5-2)8-13(3,11)12/h1,9-10H,5-8H2,2-3H3.
What are the key properties of 1-methylsulfonyl-N-propylpent-4-yn-2-amine?
1-methylsulfonyl-N-propylpent-4-yn-2-amine has a molecular weight of 203.31 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-propylpent-4-yn-2-amine is sourced from PubChem (CID 115601083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).