N-heptylsulfanylethanamine

C9H21NS — CID 167262676

IUPACN-heptylsulfanylethanamine
SMILESCCCCCCCSNCC
InChIInChI=1S/C9H21NS/c1-3-5-6-7-8-9-11-10-4-2/h10H,3-9H2,1-2H3
InChIKeyKYHAFPNGTWERBB-UHFFFAOYSA-N
MW175.34 g/mol
LogP3.21
Rot. Bonds8

About N-heptylsulfanylethanamine

N-heptylsulfanylethanamine (PubChem CID 167262676) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is N-heptylsulfanylethanamine.

Molecular Properties

Compound NameN-heptylsulfanylethanamine
PubChem CID167262676
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC NameN-heptylsulfanylethanamine
SMILESCCCCCCCSNCC
InChIInChI=1S/C9H21NS/c1-3-5-6-7-8-9-11-10-4-2/h10H,3-9H2,1-2H3
InChIKeyKYHAFPNGTWERBB-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-undecylsulfanylethanamine
CID 21248622
N-pentylsulfanylhydroxylamine
CID 88662679
N-propylsulfanylnonan-1-amine
CID 150399571
1-hexylsulfanyloctane
CID 15742910
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of N-heptylsulfanylethanamine?
The IUPAC name of N-heptylsulfanylethanamine (CID 167262676) is N-heptylsulfanylethanamine.
What is the SMILES notation for N-heptylsulfanylethanamine?
The canonical SMILES for N-heptylsulfanylethanamine is CCCCCCCSNCC.
What is the InChIKey of N-heptylsulfanylethanamine?
The InChIKey is KYHAFPNGTWERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-3-5-6-7-8-9-11-10-4-2/h10H,3-9H2,1-2H3.
What are the key properties of N-heptylsulfanylethanamine?
N-heptylsulfanylethanamine has a molecular weight of 175.34 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptylsulfanylethanamine is sourced from PubChem (CID 167262676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).