N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine

C12H27NS — CID 107757742

IUPACN-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine
SMILESCCCC(C)NCCSCCC(C)C
InChIInChI=1S/C12H27NS/c1-5-6-12(4)13-8-10-14-9-7-11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyXHTUPKBTVFVRBB-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.54
Rot. Bonds9

About N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine

N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine (PubChem CID 107757742) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine
PubChem CID107757742
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC NameN-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine
SMILESCCCC(C)NCCSCCC(C)C
InChIInChI=1S/C12H27NS/c1-5-6-12(4)13-8-10-14-9-7-11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyXHTUPKBTVFVRBB-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.54
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

3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
N-(2-cyclopentylsulfanylethyl)pentan-2-amine
CID 63115660
1-methoxy-N-(2-propylsulfanylethyl)propan-2-amine
CID 62577131
N-[2-(furan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 62577157
N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 106495839
N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine
CID 107757450
N-pentan-2-ylheptan-1-amine
CID 43129169
N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine
CID 107757705
2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine
CID 107757717
5-(pentan-2-ylamino)pentan-2-ol
CID 107270408
N-[2-(3-methylphenyl)sulfanylethyl]pentan-2-amine
CID 62580487
3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol
CID 115717850

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine?
The IUPAC name of N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine (CID 107757742) is N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine?
The canonical SMILES for N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine is CCCC(C)NCCSCCC(C)C.
What is the InChIKey of N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine?
The InChIKey is XHTUPKBTVFVRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-5-6-12(4)13-8-10-14-9-7-11(2)3/h11-13H,5-10H2,1-4H3.
What are the key properties of N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine?
N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine has a molecular weight of 217.42 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine is sourced from PubChem (CID 107757742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).