(2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol

C13H30N2S2 — CID 157116674

IUPAC(2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol
SMILESCCNC[C@](C)(CS)CC[C@](C)(CS)NCC
InChIInChI=1S/C13H30N2S2/c1-5-14-9-12(3,10-16)7-8-13(4,11-17)15-6-2/h14-17H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyBWWDNMWKDFFEBF-CHWSQXEVSA-N
MW278.53 g/mol
LogP2.61
Rot. Bonds10

About (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol

(2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol (PubChem CID 157116674) has the molecular formula C13H30N2S2 and a molecular weight of 278.53 g/mol. Its IUPAC name is (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol.

Molecular Properties

Compound Name(2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol
PubChem CID157116674
Molecular FormulaC13H30N2S2
Molecular Weight278.53 g/mol
Exact Mass278.19
IUPAC Name(2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol
SMILESCCNC[C@](C)(CS)CC[C@](C)(CS)NCC
InChIInChI=1S/C13H30N2S2/c1-5-14-9-12(3,10-16)7-8-13(4,11-17)15-6-2/h14-17H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyBWWDNMWKDFFEBF-CHWSQXEVSA-N
XLogP2.61
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol?
The IUPAC name of (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol (CID 157116674) is (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol.
What is the SMILES notation for (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol?
The canonical SMILES for (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol is CCNC[C@](C)(CS)CC[C@](C)(CS)NCC.
What is the InChIKey of (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol?
The InChIKey is BWWDNMWKDFFEBF-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H30N2S2/c1-5-14-9-12(3,10-16)7-8-13(4,11-17)15-6-2/h14-17H,5-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol?
(2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol has a molecular weight of 278.53 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-dimethylhexane-1,6-dithiol is sourced from PubChem (CID 157116674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).