(sulfanylamino) 7-(ethanethioylamino)heptanedithioate

C9H18N2S4 — CID 163457401

IUPAC(sulfanylamino) 7-(ethanethioylamino)heptanedithioate
SMILESCC(=S)NCCCCCCC(=S)SNS
InChIInChI=1S/C9H18N2S4/c1-8(12)10-7-5-3-2-4-6-9(13)15-11-14/h11,14H,2-7H2,1H3,(H,10,12)
InChIKeyBLQHDEIFUBLELS-UHFFFAOYSA-N
MW282.52 g/mol
LogP3.28
Rot. Bonds8

About (sulfanylamino) 7-(ethanethioylamino)heptanedithioate

(sulfanylamino) 7-(ethanethioylamino)heptanedithioate (PubChem CID 163457401) has the molecular formula C9H18N2S4 and a molecular weight of 282.52 g/mol. Its IUPAC name is (sulfanylamino) 7-(ethanethioylamino)heptanedithioate.

Molecular Properties

Compound Name(sulfanylamino) 7-(ethanethioylamino)heptanedithioate
PubChem CID163457401
Molecular FormulaC9H18N2S4
Molecular Weight282.52 g/mol
Exact Mass282.04
IUPAC Name(sulfanylamino) 7-(ethanethioylamino)heptanedithioate
SMILESCC(=S)NCCCCCCC(=S)SNS
InChIInChI=1S/C9H18N2S4/c1-8(12)10-7-5-3-2-4-6-9(13)15-11-14/h11,14H,2-7H2,1H3,(H,10,12)
InChIKeyBLQHDEIFUBLELS-UHFFFAOYSA-N
XLogP3.28
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(ethanethioylamino)propyl]ethanethioamide
CID 86234724
6-(ethanethioylamino)-N-methylhexanamide
CID 143768441
11-(dithiocarboxyamino)undecanoic acid
CID 87683137
20-(dithiocarboxyamino)icosanoic acid
CID 87684037
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
N,N'-didodecylheptanedithioamide
CID 23451988
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
1,3-bis(5-oxohexyl)thiourea
CID 56598326
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251
6-acetamidohexanoic acid;methane
CID 163527023
N-(10-oxododecyl)acetamide
CID 164677162
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977

Frequently Asked Questions

What is the IUPAC name of (sulfanylamino) 7-(ethanethioylamino)heptanedithioate?
The IUPAC name of (sulfanylamino) 7-(ethanethioylamino)heptanedithioate (CID 163457401) is (sulfanylamino) 7-(ethanethioylamino)heptanedithioate.
What is the SMILES notation for (sulfanylamino) 7-(ethanethioylamino)heptanedithioate?
The canonical SMILES for (sulfanylamino) 7-(ethanethioylamino)heptanedithioate is CC(=S)NCCCCCCC(=S)SNS.
What is the InChIKey of (sulfanylamino) 7-(ethanethioylamino)heptanedithioate?
The InChIKey is BLQHDEIFUBLELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S4/c1-8(12)10-7-5-3-2-4-6-9(13)15-11-14/h11,14H,2-7H2,1H3,(H,10,12).
What are the key properties of (sulfanylamino) 7-(ethanethioylamino)heptanedithioate?
(sulfanylamino) 7-(ethanethioylamino)heptanedithioate has a molecular weight of 282.52 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (sulfanylamino) 7-(ethanethioylamino)heptanedithioate is sourced from PubChem (CID 163457401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).