4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine

C12H26N2OS — CID 116504029

IUPAC4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
SMILESCCSCCC(CN)N(C)CC1CCCO1
InChIInChI=1S/C12H26N2OS/c1-3-16-8-6-11(9-13)14(2)10-12-5-4-7-15-12/h11-12H,3-10,13H2,1-2H3
InChIKeyRUCVBENNDXWDOP-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.57
Rot. Bonds8

About 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine

4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine (PubChem CID 116504029) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
PubChem CID116504029
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
SMILESCCSCCC(CN)N(C)CC1CCCO1
InChIInChI=1S/C12H26N2OS/c1-3-16-8-6-11(9-13)14(2)10-12-5-4-7-15-12/h11-12H,3-10,13H2,1-2H3
InChIKeyRUCVBENNDXWDOP-UHFFFAOYSA-N
XLogP1.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-methyl-2-N-(oxolan-2-ylmethyl)hexane-1,2-diamine
CID 61431468
2-N,4-dimethyl-2-N-(oxolan-2-ylmethyl)pentane-1,2-diamine
CID 61431425
4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504175
2-N-methyl-2-N-(oxan-2-ylmethyl)-4-phenylbutane-1,2-diamine
CID 62881613
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-3-yl)butane-1,2-diamine
CID 116504217
3-N-methyl-3-N-(oxolan-2-ylmethyl)butane-2,3-diamine
CID 61431543
1-cyclopentyl-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 55034714
N',2-dimethyl-N'-(oxolan-2-ylmethyl)propane-1,3-diamine
CID 61431602
1-amino-4-[methyl(oxolan-2-ylmethyl)amino]butan-2-ol
CID 64820238
4-amino-N-tert-butyl-3-[methyl(oxan-2-ylmethyl)amino]butanamide
CID 66432458
4-amino-3-[ethyl(oxolan-2-ylmethyl)amino]-N,N-dimethylbutanamide
CID 66432481
2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine
CID 114218327

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
The IUPAC name of 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine (CID 116504029) is 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine is CCSCCC(CN)N(C)CC1CCCO1.
What is the InChIKey of 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
The InChIKey is RUCVBENNDXWDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-3-16-8-6-11(9-13)14(2)10-12-5-4-7-15-12/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine has a molecular weight of 246.42 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 116504029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).