2-methyl-3-pent-3-ynylsulfanylpropan-1-amine

C9H17NS — CID 104808090

IUPAC2-methyl-3-pent-3-ynylsulfanylpropan-1-amine
SMILESCC#CCCSCC(C)CN
InChIInChI=1S/C9H17NS/c1-3-4-5-6-11-8-9(2)7-10/h9H,5-8,10H2,1-2H3
InChIKeyAYYHCFSYUAXBHZ-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.73
Rot. Bonds5

About 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine

2-methyl-3-pent-3-ynylsulfanylpropan-1-amine (PubChem CID 104808090) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-3-pent-3-ynylsulfanylpropan-1-amine
PubChem CID104808090
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-methyl-3-pent-3-ynylsulfanylpropan-1-amine
SMILESCC#CCCSCC(C)CN
InChIInChI=1S/C9H17NS/c1-3-4-5-6-11-8-9(2)7-10/h9H,5-8,10H2,1-2H3
InChIKeyAYYHCFSYUAXBHZ-UHFFFAOYSA-N
XLogP1.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methylbutylsulfanyl)ethanamine
CID 20495480
2-[(2-Methylpropyl)sulfanyl]ethan-1-amine
CID 21026491
3-(Tert-butylsulfanyl)propan-1-amine
CID 22660299
3-[(2-Methylpropyl)sulfanyl]propan-1-amine
CID 43084643
3-(Ethylsulfanyl)-2-methylpropan-1-amine
CID 43530024
4-Tert-butylsulfanylbutan-1-amine
CID 43530053
3-But-2-ynylsulfanylpropan-1-amine
CID 58684130
2-Pent-3-yn-2-ylsulfanylethanamine
CID 58684304
3-Pent-2-ynylsulfanylpropan-1-amine
CID 58684357
2-Methyl-3-prop-2-ynylsulfanylpropan-1-amine
CID 58684505
2-Pent-2-ynylsulfanylethanamine
CID 58684871
3-But-3-yn-2-ylsulfanylpropan-1-amine
CID 58685104

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine?
The IUPAC name of 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine (CID 104808090) is 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine.
What is the SMILES notation for 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine?
The canonical SMILES for 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine is CC#CCCSCC(C)CN.
What is the InChIKey of 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine?
The InChIKey is AYYHCFSYUAXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-4-5-6-11-8-9(2)7-10/h9H,5-8,10H2,1-2H3.
What are the key properties of 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine?
2-methyl-3-pent-3-ynylsulfanylpropan-1-amine has a molecular weight of 171.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pent-3-ynylsulfanylpropan-1-amine is sourced from PubChem (CID 104808090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).