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

C12H29N3OS — CID 143105513

IUPAC1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
SMILESCNC(CN(C)OSN(C)C(C)C)C(C)(C)C
InChIInChI=1S/C12H29N3OS/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5/h10-11,13H,9H2,1-8H3
InChIKeySTZXWQAYOJSTBL-UHFFFAOYSA-N
MW263.45 g/mol
LogP2.39
Rot. Bonds7

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

1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine (PubChem CID 143105513) has the molecular formula C12H29N3OS and a molecular weight of 263.45 g/mol. Its IUPAC name is 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
PubChem CID143105513
Molecular FormulaC12H29N3OS
Molecular Weight263.45 g/mol
Exact Mass263.20
IUPAC Name1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
SMILESCNC(CN(C)OSN(C)C(C)C)C(C)(C)C
InChIInChI=1S/C12H29N3OS/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5/h10-11,13H,9H2,1-8H3
InChIKeySTZXWQAYOJSTBL-UHFFFAOYSA-N
XLogP2.39
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.39
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 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
The IUPAC name of 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine (CID 143105513) is 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine.
What is the SMILES notation for 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
The canonical SMILES for 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine is CNC(CN(C)OSN(C)C(C)C)C(C)(C)C.
What is the InChIKey of 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
The InChIKey is STZXWQAYOJSTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3OS/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5/h10-11,13H,9H2,1-8H3.
What are the key properties of 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine?
1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine has a molecular weight of 263.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine is sourced from PubChem (CID 143105513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).