ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane

C13H35N3OS2 — CID 143105348

IUPACethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane
SMILESCC.CCN(C)SON(C)CC(NC)C(C)(C)C.S
InChIInChI=1S/C11H27N3OS.C2H6.H2S/c1-8-14(7)16-15-13(6)9-10(12-5)11(2,3)4;1-2;/h10,12H,8-9H2,1-7H3;1-2H3;1H2
InChIKeyXNAYKADWGAWWQF-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.14
Rot. Bonds7

About ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane

ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane (PubChem CID 143105348) has the molecular formula C13H35N3OS2 and a molecular weight of 313.58 g/mol. Its IUPAC name is ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane.

Molecular Properties

Compound Nameethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane
PubChem CID143105348
Molecular FormulaC13H35N3OS2
Molecular Weight313.58 g/mol
Exact Mass313.22
IUPAC Nameethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane
SMILESCC.CCN(C)SON(C)CC(NC)C(C)(C)C.S
InChIInChI=1S/C11H27N3OS.C2H6.H2S/c1-8-14(7)16-15-13(6)9-10(12-5)11(2,3)4;1-2;/h10,12H,8-9H2,1-7H3;1-2H3;1H2
InChIKeyXNAYKADWGAWWQF-UHFFFAOYSA-N
XLogP3.14
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane?
The IUPAC name of ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane (CID 143105348) is ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane.
What is the SMILES notation for ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane?
The canonical SMILES for ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane is CC.CCN(C)SON(C)CC(NC)C(C)(C)C.S.
What is the InChIKey of ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane?
The InChIKey is XNAYKADWGAWWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N3OS.C2H6.H2S/c1-8-14(7)16-15-13(6)9-10(12-5)11(2,3)4;1-2;/h10,12H,8-9H2,1-7H3;1-2H3;1H2.
What are the key properties of ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane?
ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane has a molecular weight of 313.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane is sourced from PubChem (CID 143105348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).