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

C11H24N2OS — CID 116504175

IUPAC4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
SMILESCCSCCC(CN)NCC1CCCO1
InChIInChI=1S/C11H24N2OS/c1-2-15-7-5-10(8-12)13-9-11-4-3-6-14-11/h10-11,13H,2-9,12H2,1H3
InChIKeyBTZQXAXVWDRCMR-UHFFFAOYSA-N
MW232.39 g/mol
LogP1.23
Rot. Bonds8

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

4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine (PubChem CID 116504175) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
PubChem CID116504175
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
SMILESCCSCCC(CN)NCC1CCCO1
InChIInChI=1S/C11H24N2OS/c1-2-15-7-5-10(8-12)13-9-11-4-3-6-14-11/h10-11,13H,2-9,12H2,1H3
InChIKeyBTZQXAXVWDRCMR-UHFFFAOYSA-N
XLogP1.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
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-(cyclopropylmethyl)-4-ethylsulfanylbutane-1,2-diamine
CID 116504161
methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
CID 116504345
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504029
4-amino-3-(oxolan-2-ylmethylamino)-N-propan-2-ylbutanamide
CID 66431190
(2S)-2-(oxolan-2-ylmethylamino)butan-1-ol
CID 104980595
2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
CID 106497590
N-(oxolan-2-ylmethyl)propan-2-amine;hydrochloride
CID 172772952
N-(oxan-2-ylmethyl)heptan-3-amine
CID 63946719
1-ethylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 65164220
1-cyclopentyl-N-(oxolan-2-ylmethyl)ethanamine
CID 62633315
2-N-[[(2S)-oxolan-2-yl]methyl]-1-N-propan-2-ylpropane-1,2-diamine
CID 104856010
[1-ethylsulfanyl-5-(oxolan-2-yl)pentan-2-yl]hydrazine
CID 105225409

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
The IUPAC name of 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine (CID 116504175) is 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine is CCSCCC(CN)NCC1CCCO1.
What is the InChIKey of 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
The InChIKey is BTZQXAXVWDRCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-2-15-7-5-10(8-12)13-9-11-4-3-6-14-11/h10-11,13H,2-9,12H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine?
4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine has a molecular weight of 232.39 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 116504175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).