1-(1,4-dithian-2-yl)oct-7-en-1-amine

C12H23NS2 — CID 107009463

IUPAC1-(1,4-dithian-2-yl)oct-7-en-1-amine
SMILESC=CCCCCCC(N)C1CSCCS1
InChIInChI=1S/C12H23NS2/c1-2-3-4-5-6-7-11(13)12-10-14-8-9-15-12/h2,11-12H,1,3-10,13H2
InChIKeyVDUZABCLHNWAKO-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.30
Rot. Bonds7

About 1-(1,4-dithian-2-yl)oct-7-en-1-amine

1-(1,4-dithian-2-yl)oct-7-en-1-amine (PubChem CID 107009463) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)oct-7-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)oct-7-en-1-amine
PubChem CID107009463
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name1-(1,4-dithian-2-yl)oct-7-en-1-amine
SMILESC=CCCCCCC(N)C1CSCCS1
InChIInChI=1S/C12H23NS2/c1-2-3-4-5-6-7-11(13)12-10-14-8-9-15-12/h2,11-12H,1,3-10,13H2
InChIKeyVDUZABCLHNWAKO-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.30
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

1-(2,3-dihydro-1-benzothiophen-2-yl)oct-7-en-1-amine
CID 107012061
octadec-17-ene-1,1-diamine
CID 87111501
N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine
CID 107007143
N-methyl-1-(thiolan-3-yl)oct-7-en-1-amine
CID 107012091
N-ethyl-1-(thiolan-3-yl)oct-7-en-1-amine
CID 107011890
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79971043
1-(2-methylcyclopropyl)hex-5-en-1-amine
CID 65420400
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
CID 79971387
13-pent-4-enylheptacosa-1,26-diene
CID 91232021
1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-en-1-amine
CID 105152981

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)oct-7-en-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)oct-7-en-1-amine (CID 107009463) is 1-(1,4-dithian-2-yl)oct-7-en-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)oct-7-en-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)oct-7-en-1-amine is C=CCCCCCC(N)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)oct-7-en-1-amine?
The InChIKey is VDUZABCLHNWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-2-3-4-5-6-7-11(13)12-10-14-8-9-15-12/h2,11-12H,1,3-10,13H2.
What are the key properties of 1-(1,4-dithian-2-yl)oct-7-en-1-amine?
1-(1,4-dithian-2-yl)oct-7-en-1-amine has a molecular weight of 245.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)oct-7-en-1-amine is sourced from PubChem (CID 107009463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).