4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol

C16H31NS — CID 155743328

IUPAC4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol
SMILESC=C(CCCNC)CC1CCCC1CCCCS
InChIInChI=1S/C16H31NS/c1-14(7-6-11-17-2)13-16-10-5-9-15(16)8-3-4-12-18/h15-18H,1,3-13H2,2H3
InChIKeyNSHYHQCYBYGKGX-UHFFFAOYSA-N
MW269.50 g/mol
LogP4.45
Rot. Bonds10

About 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol

4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol (PubChem CID 155743328) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol.

Molecular Properties

Compound Name4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol
PubChem CID155743328
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol
SMILESC=C(CCCNC)CC1CCCC1CCCCS
InChIInChI=1S/C16H31NS/c1-14(7-6-11-17-2)13-16-10-5-9-15(16)8-3-4-12-18/h15-18H,1,3-13H2,2H3
InChIKeyNSHYHQCYBYGKGX-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol
CID 130244098
(2,6-Dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol
CID 138564200
2-methyl-N-[[2-(2-methylidenebutyl)cyclopentyl]methyl]propan-1-amine
CID 81028511
N-methyl-1-[2-(2-methylidenebutyl)cyclopentyl]methanamine
CID 81033148
N-methyl-1-[2-(2-methylprop-2-enyl)cyclopentyl]methanamine
CID 81033644
N-[[2-(2-methylidenebutyl)cyclopentyl]methyl]propan-1-amine
CID 81034638
N-[[2-(2-methylidenebutyl)cyclopentyl]methyl]ethanamine
CID 81035116
N-methyl-1-[2-(3-methylbut-3-enyl)cyclopentyl]methanamine
CID 114477707
N-[[2-(3-methylbut-3-enyl)cyclopentyl]methyl]ethanamine
CID 114477709
N-[[2-(3-methylbut-3-enyl)cyclopentyl]methyl]propan-1-amine
CID 114477711
2-methyl-N-[[2-(3-methylbut-3-enyl)cyclopentyl]methyl]propan-1-amine
CID 114477715

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol?
The IUPAC name of 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol (CID 155743328) is 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol.
What is the SMILES notation for 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol?
The canonical SMILES for 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol is C=C(CCCNC)CC1CCCC1CCCCS.
What is the InChIKey of 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol?
The InChIKey is NSHYHQCYBYGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS/c1-14(7-6-11-17-2)13-16-10-5-9-15(16)8-3-4-12-18/h15-18H,1,3-13H2,2H3.
What are the key properties of 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol?
4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol has a molecular weight of 269.50 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol is sourced from PubChem (CID 155743328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).