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

C16H43N3OS2 — CID 143105512

IUPACethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
SMILESCC.CC.CNC(CN(C)OSN(C)C(C)C)C(C)(C)C.S
InChIInChI=1S/C12H29N3OS.2C2H6.H2S/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5;2*1-2;/h10-11,13H,9H2,1-8H3;2*1-2H3;1H2
InChIKeyKJPKWCLBLNPHDE-UHFFFAOYSA-N
MW357.67 g/mol
LogP4.55
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 143105512) has the molecular formula C16H43N3OS2 and a molecular weight of 357.67 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 CID143105512
Molecular FormulaC16H43N3OS2
Molecular Weight357.67 g/mol
Exact Mass357.28
IUPAC Nameethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
SMILESCC.CC.CNC(CN(C)OSN(C)C(C)C)C(C)(C)C.S
InChIInChI=1S/C12H29N3OS.2C2H6.H2S/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5;2*1-2;/h10-11,13H,9H2,1-8H3;2*1-2H3;1H2
InChIKeyKJPKWCLBLNPHDE-UHFFFAOYSA-N
XLogP4.55
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.67
LogP ≤ 54.55
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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Related Compounds

ethane;1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine;sulfane
CID 143105348
1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane
CID 143105361
ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
CID 143142022
1-N-[ethyl(methyl)amino]sulfanyloxy-1-N,2-N,3,3-tetramethylbutane-1,2-diamine
CID 143105349
1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine
CID 143105362
1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
CID 143105513

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 143105512) 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.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 KJPKWCLBLNPHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3OS.2C2H6.H2S/c1-10(2)15(8)17-16-14(7)9-11(13-6)12(3,4)5;2*1-2;/h10-11,13H,9H2,1-8H3;2*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 357.67 g/mol, XLogP of 4.55, 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 143105512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).