1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine

C12H25NOS — CID 65164508

IUPAC1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCC1CCCO1)CSC
InChIInChI=1S/C12H25NOS/c1-3-8-13-11(10-15-2)6-7-12-5-4-9-14-12/h11-13H,3-10H2,1-2H3
InChIKeyXULXSSKRBXQDGQ-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.68
Rot. Bonds8

About 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine

1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine (PubChem CID 65164508) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
PubChem CID65164508
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCC1CCCO1)CSC
InChIInChI=1S/C12H25NOS/c1-3-8-13-11(10-15-2)6-7-12-5-4-9-14-12/h11-13H,3-10H2,1-2H3
InChIKeyXULXSSKRBXQDGQ-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

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Related Compounds

1-ethylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 65164220
N-ethyl-1-methylsulfanyl-4-(oxolan-2-yl)butan-2-amine
CID 65164506
1-(oxolan-2-yl)-N-propyloctan-3-amine
CID 115837005
1-methoxy-5-(oxolan-2-yl)-N-propylpentan-3-amine
CID 65164444
4-(oxolan-2-yl)-N-propyl-1-(thian-4-yl)butan-2-amine
CID 105156823
1-(2-bromophenyl)sulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 66144092
1-(oxan-2-yl)-N-propylhex-5-en-3-amine
CID 115815083
1-cyclopentyl-5-(oxolan-2-yl)-N-propylpentan-2-amine
CID 104993245
4-(oxolan-2-yl)-1-phenoxy-N-propylbutan-2-amine
CID 65164248
N-[2-(oxolan-2-yl)ethyl]undecan-6-amine
CID 63452863
N-ethyl-1-(oxolan-2-yl)heptan-3-amine
CID 79404378
N-ethyl-1-(2-methylpropylsulfanyl)-4-(oxolan-2-yl)butan-2-amine
CID 65164626

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine?
The IUPAC name of 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine (CID 65164508) is 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine?
The canonical SMILES for 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine is CCCNC(CCC1CCCO1)CSC.
What is the InChIKey of 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine?
The InChIKey is XULXSSKRBXQDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-8-13-11(10-15-2)6-7-12-5-4-9-14-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine?
1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-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 1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 65164508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).