ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine

C14H37N3OS2 — CID 143142022

IUPACethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
SMILESCC.CNC(CN(C)OSN(C)C(C)C)C(C)(C)C.S
InChIInChI=1S/C12H29N3OS.C2H6.H2S/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5;1-2;/h10-11,13H,9H2,1-8H3;1-2H3;1H2
InChIKeyUMZBXNVTBWGNQF-UHFFFAOYSA-N
MW327.60 g/mol
LogP3.53
Rot. Bonds7

About ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine

ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine (PubChem CID 143142022) has the molecular formula C14H37N3OS2 and a molecular weight of 327.60 g/mol. Its IUPAC name is ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine.

Molecular Properties

Compound Nameethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
PubChem CID143142022
Molecular FormulaC14H37N3OS2
Molecular Weight327.60 g/mol
Exact Mass327.24
IUPAC Nameethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
SMILESCC.CNC(CN(C)OSN(C)C(C)C)C(C)(C)C.S
InChIInChI=1S/C12H29N3OS.C2H6.H2S/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5;1-2;/h10-11,13H,9H2,1-8H3;1-2H3;1H2
InChIKeyUMZBXNVTBWGNQF-UHFFFAOYSA-N
XLogP3.53
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 53.53
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;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
The IUPAC name of ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine (CID 143142022) is ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine.
What is the SMILES notation for ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
The canonical SMILES for ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine is CC.CNC(CN(C)OSN(C)C(C)C)C(C)(C)C.S.
What is the InChIKey of ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
The InChIKey is UMZBXNVTBWGNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3OS.C2H6.H2S/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5;1-2;/h10-11,13H,9H2,1-8H3;1-2H3;1H2.
What are the key properties of ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine has a molecular weight of 327.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine is sourced from PubChem (CID 143142022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).