N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine

C17H33NS — CID 91470128

IUPACN-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine
SMILESCCCCCCCNSC1C=C(CCCCCC)C1
InChIInChI=1S/C17H33NS/c1-3-5-7-9-11-13-18-19-17-14-16(15-17)12-10-8-6-4-2/h14,17-18H,3-13,15H2,1-2H3
InChIKeyAJEMFUYWZLWUTD-UHFFFAOYSA-N
MW283.52 g/mol
LogP5.86
Rot. Bonds13

About N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine

N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine (PubChem CID 91470128) has the molecular formula C17H33NS and a molecular weight of 283.52 g/mol. Its IUPAC name is N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine.

Molecular Properties

Compound NameN-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine
PubChem CID91470128
Molecular FormulaC17H33NS
Molecular Weight283.52 g/mol
Exact Mass283.23
IUPAC NameN-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine
SMILESCCCCCCCNSC1C=C(CCCCCC)C1
InChIInChI=1S/C17H33NS/c1-3-5-7-9-11-13-18-19-17-14-16(15-17)12-10-8-6-4-2/h14,17-18H,3-13,15H2,1-2H3
InChIKeyAJEMFUYWZLWUTD-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine?
The IUPAC name of N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine (CID 91470128) is N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine.
What is the SMILES notation for N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine?
The canonical SMILES for N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine is CCCCCCCNSC1C=C(CCCCCC)C1.
What is the InChIKey of N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine?
The InChIKey is AJEMFUYWZLWUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NS/c1-3-5-7-9-11-13-18-19-17-14-16(15-17)12-10-8-6-4-2/h14,17-18H,3-13,15H2,1-2H3.
What are the key properties of N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine?
N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine has a molecular weight of 283.52 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine is sourced from PubChem (CID 91470128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).