3-ethylsulfanylheptan-2-amine

C9H21NS — CID 163499329

IUPAC3-ethylsulfanylheptan-2-amine
SMILESCCCCC(SCC)C(C)N
InChIInChI=1S/C9H21NS/c1-4-6-7-9(8(3)10)11-5-2/h8-9H,4-7,10H2,1-3H3
InChIKeyCTJOSCTZODTLJT-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.65
Rot. Bonds6

About 3-ethylsulfanylheptan-2-amine

3-ethylsulfanylheptan-2-amine (PubChem CID 163499329) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 3-ethylsulfanylheptan-2-amine.

Molecular Properties

Compound Name3-ethylsulfanylheptan-2-amine
PubChem CID163499329
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name3-ethylsulfanylheptan-2-amine
SMILESCCCCC(SCC)C(C)N
InChIInChI=1S/C9H21NS/c1-4-6-7-9(8(3)10)11-5-2/h8-9H,4-7,10H2,1-3H3
InChIKeyCTJOSCTZODTLJT-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylheptan-2-amine?
The IUPAC name of 3-ethylsulfanylheptan-2-amine (CID 163499329) is 3-ethylsulfanylheptan-2-amine.
What is the SMILES notation for 3-ethylsulfanylheptan-2-amine?
The canonical SMILES for 3-ethylsulfanylheptan-2-amine is CCCCC(SCC)C(C)N.
What is the InChIKey of 3-ethylsulfanylheptan-2-amine?
The InChIKey is CTJOSCTZODTLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-4-6-7-9(8(3)10)11-5-2/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 3-ethylsulfanylheptan-2-amine?
3-ethylsulfanylheptan-2-amine has a molecular weight of 175.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylheptan-2-amine is sourced from PubChem (CID 163499329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).