[1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol

C13H27NS2 — CID 112667540

IUPAC[1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol
SMILESCCC(CSC)N(C)CC1(CS)CCCC1
InChIInChI=1S/C13H27NS2/c1-4-12(9-16-3)14(2)10-13(11-15)7-5-6-8-13/h12,15H,4-11H2,1-3H3
InChIKeyRMJWAORYSDVMPC-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.55
Rot. Bonds7

About [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol

[1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol (PubChem CID 112667540) has the molecular formula C13H27NS2 and a molecular weight of 261.50 g/mol. Its IUPAC name is [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol.

Molecular Properties

Compound Name[1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol
PubChem CID112667540
Molecular FormulaC13H27NS2
Molecular Weight261.50 g/mol
Exact Mass261.16
IUPAC Name[1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol
SMILESCCC(CSC)N(C)CC1(CS)CCCC1
InChIInChI=1S/C13H27NS2/c1-4-12(9-16-3)14(2)10-13(11-15)7-5-6-8-13/h12,15H,4-11H2,1-3H3
InChIKeyRMJWAORYSDVMPC-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol?
The IUPAC name of [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol (CID 112667540) is [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol.
What is the SMILES notation for [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol?
The canonical SMILES for [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol is CCC(CSC)N(C)CC1(CS)CCCC1.
What is the InChIKey of [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol?
The InChIKey is RMJWAORYSDVMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS2/c1-4-12(9-16-3)14(2)10-13(11-15)7-5-6-8-13/h12,15H,4-11H2,1-3H3.
What are the key properties of [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol?
[1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol has a molecular weight of 261.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclopentyl]methanethiol is sourced from PubChem (CID 112667540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).