1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane

C15H37N3OS2 — CID 143105361

IUPAC1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane
SMILESCC.CNC(CN(CC1CC1)OSN(C)C)C(C)(C)C.S
InChIInChI=1S/C13H29N3OS.C2H6.H2S/c1-13(2,3)12(14-4)10-16(9-11-7-8-11)17-18-15(5)6;1-2;/h11-12,14H,7-10H2,1-6H3;1-2H3;1H2
InChIKeyGASNPEAUUUARKK-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.53
Rot. Bonds8

About 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane

1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane (PubChem CID 143105361) has the molecular formula C15H37N3OS2 and a molecular weight of 339.62 g/mol. Its IUPAC name is 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane.

Molecular Properties

Compound Name1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane
PubChem CID143105361
Molecular FormulaC15H37N3OS2
Molecular Weight339.62 g/mol
Exact Mass339.24
IUPAC Name1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane
SMILESCC.CNC(CN(CC1CC1)OSN(C)C)C(C)(C)C.S
InChIInChI=1S/C13H29N3OS.C2H6.H2S/c1-13(2,3)12(14-4)10-16(9-11-7-8-11)17-18-15(5)6;1-2;/h11-12,14H,7-10H2,1-6H3;1-2H3;1H2
InChIKeyGASNPEAUUUARKK-UHFFFAOYSA-N
XLogP3.53
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
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 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane?
The IUPAC name of 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane (CID 143105361) is 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane.
What is the SMILES notation for 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane?
The canonical SMILES for 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane is CC.CNC(CN(CC1CC1)OSN(C)C)C(C)(C)C.S.
What is the InChIKey of 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane?
The InChIKey is GASNPEAUUUARKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3OS.C2H6.H2S/c1-13(2,3)12(14-4)10-16(9-11-7-8-11)17-18-15(5)6;1-2;/h11-12,14H,7-10H2,1-6H3;1-2H3;1H2.
What are the key properties of 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane?
1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane has a molecular weight of 339.62 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine;ethane;sulfane is sourced from PubChem (CID 143105361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).