1-ethylsulfanylheptan-2-amine

C9H21NS — CID 65127819

IUPAC1-ethylsulfanylheptan-2-amine
SMILESCCCCCC(N)CSCC
InChIInChI=1S/C9H21NS/c1-3-5-6-7-9(10)8-11-4-2/h9H,3-8,10H2,1-2H3
InChIKeyLKEMTPKNWDADBM-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.65
Rot. Bonds7

About 1-ethylsulfanylheptan-2-amine

1-ethylsulfanylheptan-2-amine (PubChem CID 65127819) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-ethylsulfanylheptan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanylheptan-2-amine
PubChem CID65127819
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-ethylsulfanylheptan-2-amine
SMILESCCCCCC(N)CSCC
InChIInChI=1S/C9H21NS/c1-3-5-6-7-9(10)8-11-4-2/h9H,3-8,10H2,1-2H3
InChIKeyLKEMTPKNWDADBM-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethylsulfanylheptan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Methylsulfanyl)hexan-1-amine
CID 13961629
2-(Ethylthio)cyclohexanamine
CID 64615066
8-(Methylthio)octylamine
CID 19892123
12-Thiatridecylamine
CID 15934918
2-(Decylthio)ethanamine
CID 151161
7-(Aminomethylsulfanyl)-3-fluoroheptan-2-amine
CID 129095952
2-Dodecylthioethylamine
CID 5015656
4-Octylsulfanylbutan-2-amine
CID 24774220
trans-2-Ethylthiocyclohexylamine
CID 95773597
Methylthioheptylamine
CID 103691687
6-Methylsulfanylhexylazanium
CID 134835474
7,7,7-Trifluoro-1-methylsulfanylheptan-3-amine
CID 105174470

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylheptan-2-amine?
The IUPAC name of 1-ethylsulfanylheptan-2-amine (CID 65127819) is 1-ethylsulfanylheptan-2-amine.
What is the SMILES notation for 1-ethylsulfanylheptan-2-amine?
The canonical SMILES for 1-ethylsulfanylheptan-2-amine is CCCCCC(N)CSCC.
What is the InChIKey of 1-ethylsulfanylheptan-2-amine?
The InChIKey is LKEMTPKNWDADBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-3-5-6-7-9(10)8-11-4-2/h9H,3-8,10H2,1-2H3.
What are the key properties of 1-ethylsulfanylheptan-2-amine?
1-ethylsulfanylheptan-2-amine has a molecular weight of 175.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylheptan-2-amine is sourced from PubChem (CID 65127819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).