1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine

C12H26N2S2 — CID 56715088

IUPAC1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine
SMILESCCCC(CNC1CSCCSC1)N(C)C
InChIInChI=1S/C12H26N2S2/c1-4-5-12(14(2)3)8-13-11-9-15-6-7-16-10-11/h11-13H,4-10H2,1-3H3
InChIKeyDBJOLTCVNPXLRH-UHFFFAOYSA-N
MW262.49 g/mol
LogP2.15
Rot. Bonds6

About 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine

1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine (PubChem CID 56715088) has the molecular formula C12H26N2S2 and a molecular weight of 262.49 g/mol. Its IUPAC name is 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine
PubChem CID56715088
Molecular FormulaC12H26N2S2
Molecular Weight262.49 g/mol
Exact Mass262.15
IUPAC Name1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine
SMILESCCCC(CNC1CSCCSC1)N(C)C
InChIInChI=1S/C12H26N2S2/c1-4-5-12(14(2)3)8-13-11-9-15-6-7-16-10-11/h11-13H,4-10H2,1-3H3
InChIKeyDBJOLTCVNPXLRH-UHFFFAOYSA-N
XLogP2.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine?
The IUPAC name of 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine (CID 56715088) is 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine.
What is the SMILES notation for 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine?
The canonical SMILES for 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine is CCCC(CNC1CSCCSC1)N(C)C.
What is the InChIKey of 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine?
The InChIKey is DBJOLTCVNPXLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S2/c1-4-5-12(14(2)3)8-13-11-9-15-6-7-16-10-11/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine?
1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine has a molecular weight of 262.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,4-dithiepan-6-yl)-2-N,2-N-dimethylpentane-1,2-diamine is sourced from PubChem (CID 56715088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).