5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine

C9H18N2S — CID 103088918

IUPAC5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine
SMILESC#CCNC(CN)CCCSC
InChIInChI=1S/C9H18N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h1,9,11H,4-8,10H2,2H3
InChIKeyNCZIYJXROKKZKQ-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.68
Rot. Bonds7

About 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine

5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine (PubChem CID 103088918) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine.

Molecular Properties

Compound Name5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine
PubChem CID103088918
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine
SMILESC#CCNC(CN)CCCSC
InChIInChI=1S/C9H18N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h1,9,11H,4-8,10H2,2H3
InChIKeyNCZIYJXROKKZKQ-UHFFFAOYSA-N
XLogP0.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine
CID 65382385
5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
CID 103088956
2-N-[(2-methylcyclopropyl)methyl]-5-methylsulfanylpentane-1,2-diamine
CID 103089057
2-N-(3-cyclopropylpropyl)-5-methylsulfanylpentane-1,2-diamine
CID 103089081
2-N-butan-2-yl-5-methylsulfanylpentane-1,2-diamine
CID 103088925
4-methylsulfanyl-2-N-propylbutane-1,2-diamine
CID 62065657
4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine
CID 66270333
2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 62065687
3-methyl-6-methylsulfanylhex-1-yne
CID 87187634
2-N-(2-aminoethyl)-5-trimethoxysilylpentane-1,2-diamine
CID 87271772
2-N-but-3-yn-2-ylhexane-1,2-diamine
CID 114415959
N'-(3-methylsulfanylpropyl)butane-1,4-diamine
CID 60895256

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?
The IUPAC name of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine (CID 103088918) is 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine.
What is the SMILES notation for 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?
The canonical SMILES for 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine is C#CCNC(CN)CCCSC.
What is the InChIKey of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?
The InChIKey is NCZIYJXROKKZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h1,9,11H,4-8,10H2,2H3.
What are the key properties of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?
5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine has a molecular weight of 186.32 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine is sourced from PubChem (CID 103088918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).