(3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane

C12H27NO3S2 — CID 92854961

IUPAC(3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane
SMILESCC(C)CCC[C@@H](C)CCNCCSS(=O)(=O)O
InChIInChI=1S/C12H27NO3S2/c1-11(2)5-4-6-12(3)7-8-13-9-10-17-18(14,15)16/h11-13H,4-10H2,1-3H3,(H,14,15,16)/t12-/m1/s1
InChIKeyJCONBDKVSVCZHB-GFCCVEGCSA-N
MW297.49 g/mol
LogP2.96
Rot. Bonds11

About (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane

(3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane (PubChem CID 92854961) has the molecular formula C12H27NO3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane.

Molecular Properties

Compound Name(3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane
PubChem CID92854961
Molecular FormulaC12H27NO3S2
Molecular Weight297.49 g/mol
Exact Mass297.14
IUPAC Name(3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane
SMILESCC(C)CCC[C@@H](C)CCNCCSS(=O)(=O)O
InChIInChI=1S/C12H27NO3S2/c1-11(2)5-4-6-12(3)7-8-13-9-10-17-18(14,15)16/h11-13H,4-10H2,1-3H3,(H,14,15,16)/t12-/m1/s1
InChIKeyJCONBDKVSVCZHB-GFCCVEGCSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
(4-methylpentylamino)methanesulfonic acid
CID 22721336
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
2,5,9,13-tetramethyltetradecane
CID 58292409
N-tert-butyl-3,7-dimethyloctan-1-amine
CID 2794253
6-methylheptylsulfamic acid
CID 87283481
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
3-methyl-N'-(7-methyloctyl)hexane-1,6-diamine
CID 107815689
(2S,6S)-6,10-dimethylundecan-2-ol
CID 92938997
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
3,7-dimethyloctan-1-ol
CID 7792

Frequently Asked Questions

What is the IUPAC name of (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane?
The IUPAC name of (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane (CID 92854961) is (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane.
What is the SMILES notation for (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane?
The canonical SMILES for (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane is CC(C)CCC[C@@H](C)CCNCCSS(=O)(=O)O.
What is the InChIKey of (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane?
The InChIKey is JCONBDKVSVCZHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H27NO3S2/c1-11(2)5-4-6-12(3)7-8-13-9-10-17-18(14,15)16/h11-13H,4-10H2,1-3H3,(H,14,15,16)/t12-/m1/s1.
What are the key properties of (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane?
(3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane has a molecular weight of 297.49 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane is sourced from PubChem (CID 92854961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).