1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine

C12H21NS — CID 137231064

IUPAC1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1=C(SC(C)(C)C)CC=C1
InChIInChI=1S/C12H21NS/c1-12(2,3)14-11-8-6-7-10(11)9-13(4)5/h6-7H,8-9H2,1-5H3
InChIKeySPALSMPNVWJVFO-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.29
Rot. Bonds3

About 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine

1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine (PubChem CID 137231064) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine
PubChem CID137231064
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1=C(SC(C)(C)C)CC=C1
InChIInChI=1S/C12H21NS/c1-12(2,3)14-11-8-6-7-10(11)9-13(4)5/h6-7H,8-9H2,1-5H3
InChIKeySPALSMPNVWJVFO-UHFFFAOYSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine (CID 137231064) is 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine is CN(C)CC1=C(SC(C)(C)C)CC=C1.
What is the InChIKey of 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine?
The InChIKey is SPALSMPNVWJVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-12(2,3)14-11-8-6-7-10(11)9-13(4)5/h6-7H,8-9H2,1-5H3.
What are the key properties of 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine?
1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine has a molecular weight of 211.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 137231064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).