N-(tert-butylsulfanylmethyl)prop-1-en-2-amine

C8H17NS — CID 59809222

IUPACN-(tert-butylsulfanylmethyl)prop-1-en-2-amine
SMILESC=C(C)NCSC(C)(C)C
InChIInChI=1S/C8H17NS/c1-7(2)9-6-10-8(3,4)5/h9H,1,6H2,2-5H3
InChIKeyCBIHIMKXNSGGAW-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.60
Rot. Bonds3

About N-(tert-butylsulfanylmethyl)prop-1-en-2-amine

N-(tert-butylsulfanylmethyl)prop-1-en-2-amine (PubChem CID 59809222) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is N-(tert-butylsulfanylmethyl)prop-1-en-2-amine.

Molecular Properties

Compound NameN-(tert-butylsulfanylmethyl)prop-1-en-2-amine
PubChem CID59809222
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC NameN-(tert-butylsulfanylmethyl)prop-1-en-2-amine
SMILESC=C(C)NCSC(C)(C)C
InChIInChI=1S/C8H17NS/c1-7(2)9-6-10-8(3,4)5/h9H,1,6H2,2-5H3
InChIKeyCBIHIMKXNSGGAW-UHFFFAOYSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylsulfanylmethyl)prop-1-en-2-amine?
The IUPAC name of N-(tert-butylsulfanylmethyl)prop-1-en-2-amine (CID 59809222) is N-(tert-butylsulfanylmethyl)prop-1-en-2-amine.
What is the SMILES notation for N-(tert-butylsulfanylmethyl)prop-1-en-2-amine?
The canonical SMILES for N-(tert-butylsulfanylmethyl)prop-1-en-2-amine is C=C(C)NCSC(C)(C)C.
What is the InChIKey of N-(tert-butylsulfanylmethyl)prop-1-en-2-amine?
The InChIKey is CBIHIMKXNSGGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-7(2)9-6-10-8(3,4)5/h9H,1,6H2,2-5H3.
What are the key properties of N-(tert-butylsulfanylmethyl)prop-1-en-2-amine?
N-(tert-butylsulfanylmethyl)prop-1-en-2-amine has a molecular weight of 159.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylsulfanylmethyl)prop-1-en-2-amine is sourced from PubChem (CID 59809222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).