azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane

C14H20N2S — CID 160807118

IUPACazane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane
SMILESCC1=CC(C#Cc2ccccc2)=CC1.N.N.S
InChIInChI=1S/C14H12.2H3N.H2S/c1-12-7-8-14(11-12)10-9-13-5-3-2-4-6-13;;;/h2-6,8,11H,7H2,1H3;2*1H3;1H2
InChIKeyPRGNABUOZSZJKX-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.75
Rot. Bonds

About azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane

azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane (PubChem CID 160807118) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane.

Molecular Properties

Compound Nameazane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane
PubChem CID160807118
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Nameazane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane
SMILESCC1=CC(C#Cc2ccccc2)=CC1.N.N.S
InChIInChI=1S/C14H12.2H3N.H2S/c1-12-7-8-14(11-12)10-9-13-5-3-2-4-6-13;;;/h2-6,8,11H,7H2,1H3;2*1H3;1H2
InChIKeyPRGNABUOZSZJKX-UHFFFAOYSA-N
XLogP3.75
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane?
The IUPAC name of azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane (CID 160807118) is azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane.
What is the SMILES notation for azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane?
The canonical SMILES for azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane is CC1=CC(C#Cc2ccccc2)=CC1.N.N.S.
What is the InChIKey of azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane?
The InChIKey is PRGNABUOZSZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12.2H3N.H2S/c1-12-7-8-14(11-12)10-9-13-5-3-2-4-6-13;;;/h2-6,8,11H,7H2,1H3;2*1H3;1H2.
What are the key properties of azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane?
azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane has a molecular weight of 248.39 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane is sourced from PubChem (CID 160807118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).