4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine

C12H25NOS — CID 107756866

IUPAC4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine
SMILESCCCNCCCCSC1CCOC1C
InChIInChI=1S/C12H25NOS/c1-3-7-13-8-4-5-10-15-12-6-9-14-11(12)2/h11-13H,3-10H2,1-2H3
InChIKeyXYBBQFRKKNSUFV-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.68
Rot. Bonds8

About 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine

4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine (PubChem CID 107756866) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine
PubChem CID107756866
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine
SMILESCCCNCCCCSC1CCOC1C
InChIInChI=1S/C12H25NOS/c1-3-7-13-8-4-5-10-15-12-6-9-14-11(12)2/h11-13H,3-10H2,1-2H3
InChIKeyXYBBQFRKKNSUFV-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.68
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

4-(2-methyloxolan-3-yl)sulfanylbutan-1-ol
CID 107751769
3-(5-bromopentylsulfanyl)-2-methyloxolane
CID 107746808
3-(2-methyloxolan-3-yl)sulfanylpropan-1-amine
CID 58684021
N-methyl-5-(2-methyloxolan-3-yl)sulfanylpentan-2-amine
CID 107762587
3-(2-chloroethylsulfanyl)-2-methyloxolane
CID 107746824
2-(2-methyloxolan-3-yl)sulfanylethanol
CID 103847375
N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline
CID 107756872
3-(2-methyloxolan-3-yl)sulfanylpropanehydrazide
CID 107760881
ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate
CID 107755296
2-(2-methyloxolan-3-yl)sulfanyl-N-(oxolan-3-ylmethyl)ethanamine
CID 107756876
5-methyl-N-[2-(2-methyloxolan-3-yl)sulfanylethyl]hexan-2-amine
CID 107756859
2-methyl-6-(2-methyloxolan-3-yl)sulfanyl-2-(propan-2-ylamino)hexanamide
CID 107755159

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine?
The IUPAC name of 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine (CID 107756866) is 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine is CCCNCCCCSC1CCOC1C.
What is the InChIKey of 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine?
The InChIKey is XYBBQFRKKNSUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-7-13-8-4-5-10-15-12-6-9-14-11(12)2/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine?
4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine has a molecular weight of 231.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine is sourced from PubChem (CID 107756866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).