1-tert-butylsulfanyl-N-propylhept-6-en-2-amine

C14H29NS — CID 65132350

IUPAC1-tert-butylsulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSC(C)(C)C)NCCC
InChIInChI=1S/C14H29NS/c1-6-8-9-10-13(15-11-7-2)12-16-14(3,4)5/h6,13,15H,1,7-12H2,2-5H3
InChIKeyQYMZNRKCWZKRNY-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.24
Rot. Bonds9

About 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine

1-tert-butylsulfanyl-N-propylhept-6-en-2-amine (PubChem CID 65132350) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-propylhept-6-en-2-amine
PubChem CID65132350
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name1-tert-butylsulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSC(C)(C)C)NCCC
InChIInChI=1S/C14H29NS/c1-6-8-9-10-13(15-11-7-2)12-16-14(3,4)5/h6,13,15H,1,7-12H2,2-5H3
InChIKeyQYMZNRKCWZKRNY-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine (CID 65132350) is 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine is C=CCCCC(CSC(C)(C)C)NCCC.
What is the InChIKey of 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine?
The InChIKey is QYMZNRKCWZKRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-6-8-9-10-13(15-11-7-2)12-16-14(3,4)5/h6,13,15H,1,7-12H2,2-5H3.
What are the key properties of 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine?
1-tert-butylsulfanyl-N-propylhept-6-en-2-amine has a molecular weight of 243.46 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-N-propylhept-6-en-2-amine is sourced from PubChem (CID 65132350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).