3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine

C14H31NOS — CID 107758876

IUPAC3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine
SMILESCCCCCS(=O)CC(NCCC)C(C)(C)C
InChIInChI=1S/C14H31NOS/c1-6-8-9-11-17(16)12-13(14(3,4)5)15-10-7-2/h13,15H,6-12H2,1-5H3
InChIKeyDNPHAWUQMDEQFD-UHFFFAOYSA-N
MW261.47 g/mol
LogP3.34
Rot. Bonds9

About 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine

3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine (PubChem CID 107758876) has the molecular formula C14H31NOS and a molecular weight of 261.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine
PubChem CID107758876
Molecular FormulaC14H31NOS
Molecular Weight261.47 g/mol
Exact Mass261.21
IUPAC Name3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine
SMILESCCCCCS(=O)CC(NCCC)C(C)(C)C
InChIInChI=1S/C14H31NOS/c1-6-8-9-11-17(16)12-13(14(3,4)5)15-10-7-2/h13,15H,6-12H2,1-5H3
InChIKeyDNPHAWUQMDEQFD-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine
CID 107758766
1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64657180
1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64651287
N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
CID 107758918
1-heptadecylsulfinylheptadecane
CID 54059826
(2R)-1-[(S)-dodecylsulfinyl]propan-2-ol
CID 98534105
1-(3,4-difluorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64650987
1-(3-methoxypropylsulfinyl)-N-propylpropan-2-amine
CID 64659989
N-methyl-2-pentylsulfinylethanamine
CID 107758823
1-(2,6-dichlorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 115477659
3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine
CID 64655569
2-pentylsulfinyl-N-propylpentan-3-amine
CID 107758770

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine (CID 107758876) is 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine is CCCCCS(=O)CC(NCCC)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine?
The InChIKey is DNPHAWUQMDEQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NOS/c1-6-8-9-11-17(16)12-13(14(3,4)5)15-10-7-2/h13,15H,6-12H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine?
3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine has a molecular weight of 261.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine is sourced from PubChem (CID 107758876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).