N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine

C12H23NS2 — CID 107007143

IUPACN-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine
SMILESC=CCCCCCNCC1CSCCS1
InChIInChI=1S/C12H23NS2/c1-2-3-4-5-6-7-13-10-12-11-14-8-9-15-12/h2,12-13H,1,3-11H2
InChIKeyVWCFPCIOOZVNBF-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.17
Rot. Bonds8

About N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine

N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine (PubChem CID 107007143) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine
PubChem CID107007143
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC NameN-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine
SMILESC=CCCCCCNCC1CSCCS1
InChIInChI=1S/C12H23NS2/c1-2-3-4-5-6-7-13-10-12-11-14-8-9-15-12/h2,12-13H,1,3-11H2
InChIKeyVWCFPCIOOZVNBF-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(hept-6-enylamino)methyl]cyclobutan-1-ol
CID 107006928
N-(thian-2-ylmethyl)but-3-en-1-amine
CID 80600621
1-(1,4-dithian-2-yl)oct-7-en-1-amine
CID 107009463
N'-hept-6-enylethane-1,2-diamine
CID 107006766
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552
(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
CID 104866322
N-propylnon-8-en-1-amine
CID 107010151
heptadeca-1,16-diene
CID 6429392
heptacosa-1,26-diene
CID 58905535
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
N-(thian-2-ylmethyl)hexan-1-amine
CID 80600552
1-[(hept-6-enylamino)methyl]cycloheptan-1-ol
CID 107006904

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine (CID 107007143) is N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine is C=CCCCCCNCC1CSCCS1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine?
The InChIKey is VWCFPCIOOZVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-2-3-4-5-6-7-13-10-12-11-14-8-9-15-12/h2,12-13H,1,3-11H2.
What are the key properties of N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine?
N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine has a molecular weight of 245.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine is sourced from PubChem (CID 107007143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).