3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine

C11H23NOS — CID 106495335

IUPAC3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCSCC1CCCO1
InChIInChI=1S/C11H23NOS/c1-10(2)12-6-4-8-14-9-11-5-3-7-13-11/h10-12H,3-9H2,1-2H3
InChIKeyKGMOVPABFNSWIV-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.29
Rot. Bonds7

About 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine

3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine (PubChem CID 106495335) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
PubChem CID106495335
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCSCC1CCCO1
InChIInChI=1S/C11H23NOS/c1-10(2)12-6-4-8-14-9-11-5-3-7-13-11/h10-12H,3-9H2,1-2H3
InChIKeyKGMOVPABFNSWIV-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 106495839
5-(oxolan-2-yl)-N-propan-2-ylpentan-1-amine
CID 65166491
2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
CID 106497590
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
10-(oxolan-2-ylmethylsulfanyl)decane-1-thiol
CID 177221877
5-(oxolan-2-ylmethylsulfanyl)pentan-1-amine
CID 106495008
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807669
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine
CID 106495895
4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
CID 106513606
N-(oxolan-2-ylmethyl)propan-2-amine;hydrochloride
CID 172772952
2-ethyl-2-(methylamino)-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106811202

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine (CID 106495335) is 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine is CC(C)NCCCSCC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is KGMOVPABFNSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(2)12-6-4-8-14-9-11-5-3-7-13-11/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine?
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 217.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 106495335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).